(6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C252H272N24O48 — CID 158980956

IUPAC(6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCc1ccc(Oc2cc(OCCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2cc(OCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2cc(OCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2cc(OCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/2C33H37N3O6.2C32H35N3O6.2C31H33N3O6.2C30H31N3O6/c1-22-10-11-27(17-23(22)2)42-31-13-12-26(19-30(31)36(38)39)40-15-6-4-5-7-16-41-32-20-29-28(18-24(32)3)33(37)35-14-8-9-25(35)21-34-29;1-22-10-11-27(17-23(22)2)42-32-19-26(12-13-30(32)36(38)39)40-15-6-4-5-7-16-41-31-20-29-28(18-24(31)3)33(37)35-14-8-9-25(35)21-34-29;1-21-9-10-26(16-22(21)2)41-30-12-11-25(18-29(30)35(37)38)39-14-5-4-6-15-40-31-19-28-27(17-23(31)3)32(36)34-13-7-8-24(34)20-33-28;1-21-9-10-26(16-22(21)2)41-31-18-25(11-12-29(31)35(37)38)39-14-5-4-6-15-40-30-19-28-27(17-23(30)3)32(36)34-13-7-8-24(34)20-33-28;1-20-8-9-25(15-21(20)2)40-29-11-10-24(17-28(29)34(36)37)38-13-4-5-14-39-30-18-27-26(16-22(30)3)31(35)33-12-6-7-23(33)19-32-27;1-20-8-9-25(15-21(20)2)40-30-17-24(10-11-28(30)34(36)37)38-13-4-5-14-39-29-18-27-26(16-22(29)3)31(35)33-12-6-7-23(33)19-32-27;1-19-7-8-24(14-20(19)2)39-28-10-9-23(16-27(28)33(35)36)37-12-5-13-38-29-17-26-25(15-21(29)3)30(34)32-11-4-6-22(32)18-31-26;1-19-7-8-24(14-20(19)2)39-29-16-23(9-10-27(29)33(35)36)37-12-5-13-38-28-17-26-25(15-21(28)3)30(34)32-11-4-6-22(32)18-31-26/h2*10-13,17-21,25H,4-9,14-16H2,1-3H3;2*9-12,16-20,24H,4-8,13-15H2,1-3H3;2*8-11,15-19,23H,4-7,12-14H2,1-3H3;2*7-10,14-18,22H,4-6,11-13H2,1-3H3/t2*25-;2*24-;2*23-;2*22-/m00000000/s1
InChIKeyJOZNLYMQONKGLC-SMPOIWPISA-N
MW4405.07 g/mol
LogP56.53
Rot. Bonds84

About (6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 158980956) has the molecular formula C252H272N24O48 and a molecular weight of 4405.07 g/mol. Its IUPAC name is (6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID158980956
Molecular FormulaC252H272N24O48
Molecular Weight4405.07 g/mol
Exact Mass4401.96
IUPAC Name(6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCc1ccc(Oc2cc(OCCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2cc(OCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2cc(OCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2cc(OCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/2C33H37N3O6.2C32H35N3O6.2C31H33N3O6.2C30H31N3O6/c1-22-10-11-27(17-23(22)2)42-31-13-12-26(19-30(31)36(38)39)40-15-6-4-5-7-16-41-32-20-29-28(18-24(32)3)33(37)35-14-8-9-25(35)21-34-29;1-22-10-11-27(17-23(22)2)42-32-19-26(12-13-30(32)36(38)39)40-15-6-4-5-7-16-41-31-20-29-28(18-24(31)3)33(37)35-14-8-9-25(35)21-34-29;1-21-9-10-26(16-22(21)2)41-30-12-11-25(18-29(30)35(37)38)39-14-5-4-6-15-40-31-19-28-27(17-23(31)3)32(36)34-13-7-8-24(34)20-33-28;1-21-9-10-26(16-22(21)2)41-31-18-25(11-12-29(31)35(37)38)39-14-5-4-6-15-40-30-19-28-27(17-23(30)3)32(36)34-13-7-8-24(34)20-33-28;1-20-8-9-25(15-21(20)2)40-29-11-10-24(17-28(29)34(36)37)38-13-4-5-14-39-30-18-27-26(16-22(30)3)31(35)33-12-6-7-23(33)19-32-27;1-20-8-9-25(15-21(20)2)40-30-17-24(10-11-28(30)34(36)37)38-13-4-5-14-39-29-18-27-26(16-22(29)3)31(35)33-12-6-7-23(33)19-32-27;1-19-7-8-24(14-20(19)2)39-28-10-9-23(16-27(28)33(35)36)37-12-5-13-38-29-17-26-25(15-21(29)3)30(34)32-11-4-6-22(32)18-31-26;1-19-7-8-24(14-20(19)2)39-29-16-23(9-10-27(29)33(35)36)37-12-5-13-38-28-17-26-25(15-21(28)3)30(34)32-11-4-6-22(32)18-31-26/h2*10-13,17-21,25H,4-9,14-16H2,1-3H3;2*9-12,16-20,24H,4-8,13-15H2,1-3H3;2*8-11,15-19,23H,4-7,12-14H2,1-3H3;2*7-10,14-18,22H,4-6,11-13H2,1-3H3/t2*25-;2*24-;2*23-;2*22-/m00000000/s1
InChIKeyJOZNLYMQONKGLC-SMPOIWPISA-N
XLogP56.53
TPSA828.00 Ų
H-Bond Donors
H-Bond Acceptors56
Rotatable Bonds84
Heavy Atoms324
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004405.07
LogP ≤ 556.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1056

Analyze (6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Related Compounds

(6aS)-2-methyl-3-[5-[4-(4-methylphenoxy)-3-nitrophenoxy]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345629
(6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345627
(6aS)-2-methyl-3-[6-[3-(4-methylphenoxy)-4-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345655
(6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345635
(6aS)-3-[4-[3-iodo-4-(4-methylphenoxy)phenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345599
(6aS)-3-[3-[3-fluoro-4-(4-methylphenoxy)phenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 90345581
(6aS)-3-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58651124
3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123246126
(7S)-15-methyl-14-[5-(4-methylpiperazin-1-yl)pentoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159036589
(6aS)-3-ethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 130415308
(6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468434
(6aS)-3-[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 10097006

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 158980956) is (6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1ccc(Oc2cc(OCCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2cc(OCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2cc(OCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2cc(OCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)ccc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C.Cc1ccc(Oc2ccc(OCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of (6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is JOZNLYMQONKGLC-SMPOIWPISA-N. The full InChI is InChI=1S/2C33H37N3O6.2C32H35N3O6.2C31H33N3O6.2C30H31N3O6/c1-22-10-11-27(17-23(22)2)42-31-13-12-26(19-30(31)36(38)39)40-15-6-4-5-7-16-41-32-20-29-28(18-24(32)3)33(37)35-14-8-9-25(35)21-34-29;1-22-10-11-27(17-23(22)2)42-32-19-26(12-13-30(32)36(38)39)40-15-6-4-5-7-16-41-31-20-29-28(18-24(31)3)33(37)35-14-8-9-25(35)21-34-29;1-21-9-10-26(16-22(21)2)41-30-12-11-25(18-29(30)35(37)38)39-14-5-4-6-15-40-31-19-28-27(17-23(31)3)32(36)34-13-7-8-24(34)20-33-28;1-21-9-10-26(16-22(21)2)41-31-18-25(11-12-29(31)35(37)38)39-14-5-4-6-15-40-30-19-28-27(17-23(30)3)32(36)34-13-7-8-24(34)20-33-28;1-20-8-9-25(15-21(20)2)40-29-11-10-24(17-28(29)34(36)37)38-13-4-5-14-39-30-18-27-26(16-22(30)3)31(35)33-12-6-7-23(33)19-32-27;1-20-8-9-25(15-21(20)2)40-30-17-24(10-11-28(30)34(36)37)38-13-4-5-14-39-29-18-27-26(16-22(29)3)31(35)33-12-6-7-23(33)19-32-27;1-19-7-8-24(14-20(19)2)39-28-10-9-23(16-27(28)33(35)36)37-12-5-13-38-29-17-26-25(15-21(29)3)30(34)32-11-4-6-22(32)18-31-26;1-19-7-8-24(14-20(19)2)39-29-16-23(9-10-27(29)33(35)36)37-12-5-13-38-28-17-26-25(15-21(28)3)30(34)32-11-4-6-22(32)18-31-26/h2*10-13,17-21,25H,4-9,14-16H2,1-3H3;2*9-12,16-20,24H,4-8,13-15H2,1-3H3;2*8-11,15-19,23H,4-7,12-14H2,1-3H3;2*7-10,14-18,22H,4-6,11-13H2,1-3H3/t2*25-;2*24-;2*23-;2*22-/m00000000/s1.
What are the key properties of (6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 4405.07 g/mol, XLogP of 56.53, 84 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[4-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[4-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[6-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]hexoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[3-(3,4-dimethylphenoxy)-4-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[3-[4-(3,4-dimethylphenoxy)-3-nitrophenoxy]propoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 158980956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).