(3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide

C151H176Cl10N12O11 — CID 158193088

IUPAC(3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCC1CC(C)CN(C(=O)c2ccc([C@@H]3CC[C@@]4(C)C(=O)N[C@H](C)[C@H]4[C@H]3c3ccc(Cl)cc3)c(Cl)c2)C1.CC1CN(C(=O)c2ccc([C@@H]3CC[C@@]4(C)C(=O)N[C@H](C)[C@H]4[C@H]3c3ccc(Cl)cc3)c(Cl)c2)CC(C)O1.C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N(C)C4CCN(C)C4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12.C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N(C)CCc4ccccn4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12.C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N4CCC5CCCCC5C4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C32H38Cl2N2O2.C31H33Cl2N3O2.C30H36Cl2N2O2.C29H35Cl2N3O2.C29H34Cl2N2O3/c1-19-29-28(21-7-10-24(33)11-8-21)26(13-15-32(29,2)31(38)35-19)25-12-9-22(17-27(25)34)30(37)36-16-14-20-5-3-4-6-23(20)18-36;1-19-28-27(20-7-10-22(32)11-8-20)25(13-15-31(28,2)30(38)35-19)24-12-9-21(18-26(24)33)29(37)36(3)17-14-23-6-4-5-16-34-23;1-17-13-18(2)16-34(15-17)28(35)21-7-10-23(25(32)14-21)24-11-12-30(4)27(19(3)33-29(30)36)26(24)20-5-8-22(31)9-6-20;1-17-26-25(18-5-8-20(30)9-6-18)23(11-13-29(26,2)28(36)32-17)22-10-7-19(15-24(22)31)27(35)34(4)21-12-14-33(3)16-21;1-16-14-33(15-17(2)36-16)27(34)20-7-10-22(24(31)13-20)23-11-12-29(4)26(18(3)32-28(29)35)25(23)19-5-8-21(30)9-6-19/h7-12,17,19-20,23,26,28-29H,3-6,13-16,18H2,1-2H3,(H,35,38);4-12,16,18-19,25,27-28H,13-15,17H2,1-3H3,(H,35,38);5-10,14,17-19,24,26-27H,11-13,15-16H2,1-4H3,(H,33,36);5-10,15,17,21,23,25-26H,11-14,16H2,1-4H3,(H,32,36);5-10,13,16-18,23,25-26H,11-12,14-15H2,1-4H3,(H,32,35)/t19-,20?,23?,26+,28+,29+,32-;19-,25+,27+,28+,31-;17?,18?,19-,24+,26+,27+,30-;17-,21?,23+,25+,26+,29-;16?,17?,18-,23+,25+,26+,29-/m11111/s1
InChIKeyFZZUSNCOYFKJJA-PYWYAWDRSA-N
MW2689.67 g/mol
LogP32.48
Rot. Bonds19

About (3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide

(3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 158193088) has the molecular formula C151H176Cl10N12O11 and a molecular weight of 2689.67 g/mol. Its IUPAC name is (3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name(3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID158193088
Molecular FormulaC151H176Cl10N12O11
Molecular Weight2689.67 g/mol
Exact Mass2683.05
IUPAC Name(3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCC1CC(C)CN(C(=O)c2ccc([C@@H]3CC[C@@]4(C)C(=O)N[C@H](C)[C@H]4[C@H]3c3ccc(Cl)cc3)c(Cl)c2)C1.CC1CN(C(=O)c2ccc([C@@H]3CC[C@@]4(C)C(=O)N[C@H](C)[C@H]4[C@H]3c3ccc(Cl)cc3)c(Cl)c2)CC(C)O1.C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N(C)C4CCN(C)C4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12.C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N(C)CCc4ccccn4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12.C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N4CCC5CCCCC5C4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C32H38Cl2N2O2.C31H33Cl2N3O2.C30H36Cl2N2O2.C29H35Cl2N3O2.C29H34Cl2N2O3/c1-19-29-28(21-7-10-24(33)11-8-21)26(13-15-32(29,2)31(38)35-19)25-12-9-22(17-27(25)34)30(37)36-16-14-20-5-3-4-6-23(20)18-36;1-19-28-27(20-7-10-22(32)11-8-20)25(13-15-31(28,2)30(38)35-19)24-12-9-21(18-26(24)33)29(37)36(3)17-14-23-6-4-5-16-34-23;1-17-13-18(2)16-34(15-17)28(35)21-7-10-23(25(32)14-21)24-11-12-30(4)27(19(3)33-29(30)36)26(24)20-5-8-22(31)9-6-20;1-17-26-25(18-5-8-20(30)9-6-18)23(11-13-29(26,2)28(36)32-17)22-10-7-19(15-24(22)31)27(35)34(4)21-12-14-33(3)16-21;1-16-14-33(15-17(2)36-16)27(34)20-7-10-22(24(31)13-20)23-11-12-29(4)26(18(3)32-28(29)35)25(23)19-5-8-21(30)9-6-19/h7-12,17,19-20,23,26,28-29H,3-6,13-16,18H2,1-2H3,(H,35,38);4-12,16,18-19,25,27-28H,13-15,17H2,1-3H3,(H,35,38);5-10,14,17-19,24,26-27H,11-13,15-16H2,1-4H3,(H,33,36);5-10,15,17,21,23,25-26H,11-14,16H2,1-4H3,(H,32,36);5-10,13,16-18,23,25-26H,11-12,14-15H2,1-4H3,(H,32,35)/t19-,20?,23?,26+,28+,29+,32-;19-,25+,27+,28+,31-;17?,18?,19-,24+,26+,27+,30-;17-,21?,23+,25+,26+,29-;16?,17?,18-,23+,25+,26+,29-/m11111/s1
InChIKeyFZZUSNCOYFKJJA-PYWYAWDRSA-N
XLogP32.48
TPSA272.41 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002689.67
LogP ≤ 532.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide with MolForge

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Related Compounds

5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;6-chloro-2-propan-2-yl-3H-isoindol-1-one;2-cyclohexyl-N-propan-2-ylacetamide;3-cyclohexyl-N-propan-2-ylpropanamide;4-methyl-N-propan-2-ylbenzamide;3-methyl-N-propan-2-ylbutanamide;3-phenyl-N-propan-2-ylpropanamide;N-propan-2-ylbenzamide;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 158073294
(3R,3aS,4S,5R,7aR)-5-[4-(azocane-1-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 158715661
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 159867186
5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;2-cyclohexyl-N-propan-2-ylacetamide;3-cyclohexyl-N-propan-2-ylpropanamide;3-(4-methylphenyl)-N-propan-2-ylpropanamide;4-methyl-N-propan-2-ylbenzamide;3-methyl-N-propan-2-ylbutanamide;6-methyl-2-propan-2-yl-3H-isoindol-1-one;3-phenyl-N-propan-2-ylpropanamide;N-propan-2-ylbenzamide;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 160184498
5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;2-cyclohexyl-N-propan-2-ylacetamide;3-cyclohexyl-N-propan-2-ylpropanamide;3-(3-methylphenyl)-N-propan-2-ylpropanamide;3-(4-methylphenyl)-N-propan-2-ylpropanamide;4-methyl-N-propan-2-ylbenzamide;3-methyl-N-propan-2-ylbutanamide;6-methyl-2-propan-2-yl-3H-isoindol-1-one;3-phenyl-N-propan-2-ylpropanamide;N-propan-2-ylbenzamide;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 160862499
5-butyl-2-propan-2-yl-3H-isoindol-1-one;5-but-1-ynyl-2-propan-2-yl-3H-isoindol-1-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;2-cyclohexyl-N-propan-2-ylacetamide;3-cyclohexyl-N-propan-2-ylpropanamide;methane;3-(4-methylphenyl)-N-propan-2-ylpropanamide;4-methyl-N-propan-2-ylbenzamide;3-methyl-N-propan-2-ylbutanamide;6-methyl-2-propan-2-yl-3H-isoindol-1-one;3-phenyl-N-propan-2-ylpropanamide;N-propan-2-ylbenzamide;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 161155353
(3R,3aS,4S,5R,7aR)-5-[4-(azocane-1-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-ethyl-N-(pyridin-4-ylmethyl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 161473649
N-[7-azabicyclo[2.2.1]heptan-1-yl-(2-methyl-4-pyridinyl)methyl]-2-fluoro-6-methylbenzamide;N-[7-azabicyclo[2.2.1]heptan-1-yl(phenyl)methyl]-2-fluoro-6-methylbenzamide;3-chloro-N-[(7-cyclobutyl-7-azabicyclo[2.2.1]heptan-1-yl)-phenylmethyl]-5-methylpyridine-4-carboxamide;2-chloro-N-[[7-(2-methoxyethyl)-7-azabicyclo[2.2.1]heptan-1-yl]-phenylmethyl]-6-methylbenzamide;2-fluoro-N-[[7-(2-methoxyethyl)-7-azabicyclo[2.2.1]heptan-1-yl]-pyridin-4-ylmethyl]-6-methylbenzamide;2-fluoro-6-methyl-N-[(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-(2-methyl-4-pyridinyl)methyl]benzamide;2-fluoro-6-methyl-N-[(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-pyridin-3-ylmethyl]benzamide;N-[[7-(2-methoxyethyl)-7-azabicyclo[2.2.1]heptan-1-yl]-phenylmethyl]-2-methylbenzamide
CID 161566332
2-butyl-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;2-but-1-ynyl-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one;4-chloro-2-propan-2-yl-3H-isoindol-1-one;2-cyclohexyl-N-propan-2-ylacetamide;3-cyclohexyl-N-propan-2-ylpropanamide;4-methyl-N-propan-2-ylbenzamide;3-methyl-N-propan-2-ylbutanamide;6-methyl-2-propan-2-yl-3H-isoindol-1-one;N-propan-2-ylbenzamide;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167628030

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of (3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (CID 158193088) is (3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for (3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for (3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is CC1CC(C)CN(C(=O)c2ccc([C@@H]3CC[C@@]4(C)C(=O)N[C@H](C)[C@H]4[C@H]3c3ccc(Cl)cc3)c(Cl)c2)C1.CC1CN(C(=O)c2ccc([C@@H]3CC[C@@]4(C)C(=O)N[C@H](C)[C@H]4[C@H]3c3ccc(Cl)cc3)c(Cl)c2)CC(C)O1.C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N(C)C4CCN(C)C4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12.C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N(C)CCc4ccccn4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12.C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N4CCC5CCCCC5C4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12.
What is the InChIKey of (3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is FZZUSNCOYFKJJA-PYWYAWDRSA-N. The full InChI is InChI=1S/C32H38Cl2N2O2.C31H33Cl2N3O2.C30H36Cl2N2O2.C29H35Cl2N3O2.C29H34Cl2N2O3/c1-19-29-28(21-7-10-24(33)11-8-21)26(13-15-32(29,2)31(38)35-19)25-12-9-22(17-27(25)34)30(37)36-16-14-20-5-3-4-6-23(20)18-36;1-19-28-27(20-7-10-22(32)11-8-20)25(13-15-31(28,2)30(38)35-19)24-12-9-21(18-26(24)33)29(37)36(3)17-14-23-6-4-5-16-34-23;1-17-13-18(2)16-34(15-17)28(35)21-7-10-23(25(32)14-21)24-11-12-30(4)27(19(3)33-29(30)36)26(24)20-5-8-22(31)9-6-20;1-17-26-25(18-5-8-20(30)9-6-18)23(11-13-29(26,2)28(36)32-17)22-10-7-19(15-24(22)31)27(35)34(4)21-12-14-33(3)16-21;1-16-14-33(15-17(2)36-16)27(34)20-7-10-22(24(31)13-20)23-11-12-29(4)26(18(3)32-28(29)35)25(23)19-5-8-21(30)9-6-19/h7-12,17,19-20,23,26,28-29H,3-6,13-16,18H2,1-2H3,(H,35,38);4-12,16,18-19,25,27-28H,13-15,17H2,1-3H3,(H,35,38);5-10,14,17-19,24,26-27H,11-13,15-16H2,1-4H3,(H,33,36);5-10,15,17,21,23,25-26H,11-14,16H2,1-4H3,(H,32,36);5-10,13,16-18,23,25-26H,11-12,14-15H2,1-4H3,(H,32,35)/t19-,20?,23?,26+,28+,29+,32-;19-,25+,27+,28+,31-;17?,18?,19-,24+,26+,27+,30-;17-,21?,23+,25+,26+,29-;16?,17?,18-,23+,25+,26+,29-/m11111/s1.
What are the key properties of (3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
(3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 2689.67 g/mol, XLogP of 32.48, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,7aR)-5-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-chlorophenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide;4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 158193088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).