(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate

C152H159N23O23 — CID 157274507

IUPAC(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate
SMILESCCOC(=O)C[C@H]1NC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc(c(C)c2)CCOC(=O)Nc2cccc1c2.CCOC(=O)C[C@H]1NC(=O)C(Nc2cccc(C(N)=O)c2)c2ccc(c(C)c2)CCOC(=O)Nc2cccc1c2.CCc1cc2cc(CC)c1CCOC(=O)Nc1cccc(c1)CNC(=O)C2Nc1cccc(C(N)=O)c1.CCc1cc2cc(CC)c1CCOC(=O)Nc1cccc(c1)CNC(=O)[C@@H]2Nc1ccc2c(N)nccc2c1.Cc1cc2ccc1CCOC(=O)Nc1cccc(c1)[C@@H](CC(=O)O)NC(=O)C2Nc1ccc2c(N)nccc2c1
InChIInChI=1S/C32H33N5O5.C31H33N5O3.C30H29N5O5.C30H32N4O6.C29H32N4O4/c1-3-41-28(38)18-27-22-5-4-6-24(17-22)36-32(40)42-14-12-20-7-8-23(15-19(20)2)29(31(39)37-27)35-25-9-10-26-21(16-25)11-13-34-30(26)33;1-3-20-15-23-16-21(4-2)26(20)11-13-39-31(38)36-24-7-5-6-19(14-24)18-34-30(37)28(23)35-25-8-9-27-22(17-25)10-12-33-29(27)32;1-17-13-21-6-5-18(17)10-12-40-30(39)34-22-4-2-3-20(15-22)25(16-26(36)37)35-29(38)27(21)33-23-7-8-24-19(14-23)9-11-32-28(24)31;1-3-39-26(35)17-25-20-6-4-9-24(15-20)33-30(38)40-13-12-19-10-11-21(14-18(19)2)27(29(37)34-25)32-23-8-5-7-22(16-23)28(31)36;1-3-19-14-22-15-20(4-2)25(19)11-12-37-29(36)33-23-9-5-7-18(13-23)17-31-28(35)26(22)32-24-10-6-8-21(16-24)27(30)34/h4-11,13,15-17,27,29,35H,3,12,14,18H2,1-2H3,(H2,33,34)(H,36,40)(H,37,39);5-10,12,14-17,28,35H,3-4,11,13,18H2,1-2H3,(H2,32,33)(H,34,37)(H,36,38);2-9,11,13-15,25,27,33H,10,12,16H2,1H3,(H2,31,32)(H,34,39)(H,35,38)(H,36,37);4-11,14-16,25,27,32H,3,12-13,17H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37);5-10,13-16,26,32H,3-4,11-12,17H2,1-2H3,(H2,30,34)(H,31,35)(H,33,36)/t27-,29?;28-;2*25-,27?;/m1111./s1
InChIKeyAYXWWKSICAMUAE-IQIRBFJXSA-N
MW2676.08 g/mol
LogP24.07
Rot. Bonds24

About (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate

(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate (PubChem CID 157274507) has the molecular formula C152H159N23O23 and a molecular weight of 2676.08 g/mol. Its IUPAC name is (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate.

Molecular Properties

Compound Name(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate
PubChem CID157274507
Molecular FormulaC152H159N23O23
Molecular Weight2676.08 g/mol
Exact Mass2674.20
IUPAC Name(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate
SMILESCCOC(=O)C[C@H]1NC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc(c(C)c2)CCOC(=O)Nc2cccc1c2.CCOC(=O)C[C@H]1NC(=O)C(Nc2cccc(C(N)=O)c2)c2ccc(c(C)c2)CCOC(=O)Nc2cccc1c2.CCc1cc2cc(CC)c1CCOC(=O)Nc1cccc(c1)CNC(=O)C2Nc1cccc(C(N)=O)c1.CCc1cc2cc(CC)c1CCOC(=O)Nc1cccc(c1)CNC(=O)[C@@H]2Nc1ccc2c(N)nccc2c1.Cc1cc2ccc1CCOC(=O)Nc1cccc(c1)[C@@H](CC(=O)O)NC(=O)C2Nc1ccc2c(N)nccc2c1
InChIInChI=1S/C32H33N5O5.C31H33N5O3.C30H29N5O5.C30H32N4O6.C29H32N4O4/c1-3-41-28(38)18-27-22-5-4-6-24(17-22)36-32(40)42-14-12-20-7-8-23(15-19(20)2)29(31(39)37-27)35-25-9-10-26-21(16-25)11-13-34-30(26)33;1-3-20-15-23-16-21(4-2)26(20)11-13-39-31(38)36-24-7-5-6-19(14-24)18-34-30(37)28(23)35-25-8-9-27-22(17-25)10-12-33-29(27)32;1-17-13-21-6-5-18(17)10-12-40-30(39)34-22-4-2-3-20(15-22)25(16-26(36)37)35-29(38)27(21)33-23-7-8-24-19(14-23)9-11-32-28(24)31;1-3-39-26(35)17-25-20-6-4-9-24(15-20)33-30(38)40-13-12-19-10-11-21(14-18(19)2)27(29(37)34-25)32-23-8-5-7-22(16-23)28(31)36;1-3-19-14-22-15-20(4-2)25(19)11-12-37-29(36)33-23-9-5-7-18(13-23)17-31-28(35)26(22)32-24-10-6-8-21(16-24)27(30)34/h4-11,13,15-17,27,29,35H,3,12,14,18H2,1-2H3,(H2,33,34)(H,36,40)(H,37,39);5-10,12,14-17,28,35H,3-4,11,13,18H2,1-2H3,(H2,32,33)(H,34,37)(H,36,38);2-9,11,13-15,25,27,33H,10,12,16H2,1H3,(H2,31,32)(H,34,39)(H,35,38)(H,36,37);4-11,14-16,25,27,32H,3,12-13,17H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37);5-10,13-16,26,32H,3-4,11-12,17H2,1-2H3,(H2,30,34)(H,31,35)(H,33,36)/t27-,29?;28-;2*25-,27?;/m1111./s1
InChIKeyAYXWWKSICAMUAE-IQIRBFJXSA-N
XLogP24.07
TPSA690.11 Ų
H-Bond Donors21
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms198
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002676.08
LogP ≤ 524.07
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate?
The IUPAC name of (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate (CID 157274507) is (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate.
What is the SMILES notation for (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate?
The canonical SMILES for (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate is CCOC(=O)C[C@H]1NC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc(c(C)c2)CCOC(=O)Nc2cccc1c2.CCOC(=O)C[C@H]1NC(=O)C(Nc2cccc(C(N)=O)c2)c2ccc(c(C)c2)CCOC(=O)Nc2cccc1c2.CCc1cc2cc(CC)c1CCOC(=O)Nc1cccc(c1)CNC(=O)C2Nc1cccc(C(N)=O)c1.CCc1cc2cc(CC)c1CCOC(=O)Nc1cccc(c1)CNC(=O)[C@@H]2Nc1ccc2c(N)nccc2c1.Cc1cc2ccc1CCOC(=O)Nc1cccc(c1)[C@@H](CC(=O)O)NC(=O)C2Nc1ccc2c(N)nccc2c1.
What is the InChIKey of (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate?
The InChIKey is AYXWWKSICAMUAE-IQIRBFJXSA-N. The full InChI is InChI=1S/C32H33N5O5.C31H33N5O3.C30H29N5O5.C30H32N4O6.C29H32N4O4/c1-3-41-28(38)18-27-22-5-4-6-24(17-22)36-32(40)42-14-12-20-7-8-23(15-19(20)2)29(31(39)37-27)35-25-9-10-26-21(16-25)11-13-34-30(26)33;1-3-20-15-23-16-21(4-2)26(20)11-13-39-31(38)36-24-7-5-6-19(14-24)18-34-30(37)28(23)35-25-8-9-27-22(17-25)10-12-33-29(27)32;1-17-13-21-6-5-18(17)10-12-40-30(39)34-22-4-2-3-20(15-22)25(16-26(36)37)35-29(38)27(21)33-23-7-8-24-19(14-23)9-11-32-28(24)31;1-3-39-26(35)17-25-20-6-4-9-24(15-20)33-30(38)40-13-12-19-10-11-21(14-18(19)2)27(29(37)34-25)32-23-8-5-7-22(16-23)28(31)36;1-3-19-14-22-15-20(4-2)25(19)11-12-37-29(36)33-23-9-5-7-18(13-23)17-31-28(35)26(22)32-24-10-6-8-21(16-24)27(30)34/h4-11,13,15-17,27,29,35H,3,12,14,18H2,1-2H3,(H2,33,34)(H,36,40)(H,37,39);5-10,12,14-17,28,35H,3-4,11,13,18H2,1-2H3,(H2,32,33)(H,34,37)(H,36,38);2-9,11,13-15,25,27,33H,10,12,16H2,1H3,(H2,31,32)(H,34,39)(H,35,38)(H,36,37);4-11,14-16,25,27,32H,3,12-13,17H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37);5-10,13-16,26,32H,3-4,11-12,17H2,1-2H3,(H2,30,34)(H,31,35)(H,33,36)/t27-,29?;28-;2*25-,27?;/m1111./s1.
What are the key properties of (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate?
(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate has a molecular weight of 2676.08 g/mol, XLogP of 24.07, 24 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-17,20-diethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione;2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetic acid;3-[(17,20-diethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl)amino]benzamide;ethyl 2-[(5R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate;ethyl 2-[(5R)-2-(3-carbamoylanilino)-17-methyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaen-5-yl]acetate is sourced from PubChem (CID 157274507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).