1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol

C42H48ClN7O — CID 123504436

IUPAC1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol
SMILESCc1ccc2[nH]c3c(c2c1)C(Cc1ccc(C(C)(O)CC2CNCc4c2n(C)c2ncc(Cl)cc42)cn1)CN(C)CC3CCc1ccc(C)nc1
InChIInChI=1S/C42H48ClN7O/c1-25-6-13-37-35(14-25)38-29(24-49(4)23-28(39(38)48-37)10-9-27-8-7-26(2)45-18-27)15-33-12-11-31(20-46-33)42(3,51)17-30-19-44-22-36-34-16-32(43)21-47-41(34)50(5)40(30)36/h6-8,11-14,16,18,20-21,28-30,44,48,51H,9-10,15,17,19,22-24H2,1-5H3
InChIKeyJWRVOIZBSZWXPP-UHFFFAOYSA-N
MW702.35 g/mol
LogP7.59
Rot. Bonds8

About 1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol

1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol (PubChem CID 123504436) has the molecular formula C42H48ClN7O and a molecular weight of 702.35 g/mol. Its IUPAC name is 1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol
PubChem CID123504436
Molecular FormulaC42H48ClN7O
Molecular Weight702.35 g/mol
Exact Mass701.36
IUPAC Name1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol
SMILESCc1ccc2[nH]c3c(c2c1)C(Cc1ccc(C(C)(O)CC2CNCc4c2n(C)c2ncc(Cl)cc42)cn1)CN(C)CC3CCc1ccc(C)nc1
InChIInChI=1S/C42H48ClN7O/c1-25-6-13-37-35(14-25)38-29(24-49(4)23-28(39(38)48-37)10-9-27-8-7-26(2)45-18-27)15-33-12-11-31(20-46-33)42(3,51)17-30-19-44-22-36-34-16-32(43)21-47-41(34)50(5)40(30)36/h6-8,11-14,16,18,20-21,28-30,44,48,51H,9-10,15,17,19,22-24H2,1-5H3
InChIKeyJWRVOIZBSZWXPP-UHFFFAOYSA-N
XLogP7.59
TPSA94.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.35
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]propan-2-ol
CID 20784412
(4-Chlorophenyl)-(3-methylimidazol-4-yl)-[4-(3-methylphenyl)-2-[2-(1-methylpyrrol-2-yl)ethylamino]quinolin-6-yl]methanol
CID 23577752
(4-Chlorophenyl)-(3-methylimidazol-4-yl)-[4-(3-methylphenyl)-2-(2-piperidin-1-ylethylamino)quinolin-6-yl]methanol
CID 23577755
(4-Chlorophenyl)-(3-methylimidazol-4-yl)-[4-(3-methylphenyl)-2-(pyridin-4-ylmethylamino)quinolin-6-yl]methanol
CID 23577757
1-(12-Chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-(6-methyl-3-pyridinyl)propan-2-ol
CID 68270639
1-[3-(2-amino-5-chloropyrimidin-4-yl)-1H-indol-5-yl]cyclohexan-1-ol
CID 68370850
1-[3-(2-amino-5-chloropyrimidin-4-yl)-1H-indol-5-yl]cyclopentan-1-ol
CID 68370856
1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl]cyclopentan-1-ol
CID 68370921
(4-chlorophenyl)-[5-(3-chlorophenyl)imidazo[1,2-a]quinolin-7-yl]-(2-methyl-1H-imidazol-5-yl)methanol
CID 91219738
(4-chloro-3-phenylquinolin-6-yl)-[2-(dimethylamino)-4-pyridinyl]-(1H-imidazol-2-yl)methanol
CID 118321846
[6-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-7H-purin-8-yl]-(3-chloroquinolin-6-yl)methanol
CID 124183912
[(3-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-[2-[(3-methylquinolin-6-yl)methyl]-4-pyridinyl]methanol
CID 130428235

Frequently Asked Questions

What is the IUPAC name of 1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol (CID 123504436) is 1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol is Cc1ccc2[nH]c3c(c2c1)C(Cc1ccc(C(C)(O)CC2CNCc4c2n(C)c2ncc(Cl)cc42)cn1)CN(C)CC3CCc1ccc(C)nc1.
What is the InChIKey of 1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol?
The InChIKey is JWRVOIZBSZWXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClN7O/c1-25-6-13-37-35(14-25)38-29(24-49(4)23-28(39(38)48-37)10-9-27-8-7-26(2)45-18-27)15-33-12-11-31(20-46-33)42(3,51)17-30-19-44-22-36-34-16-32(43)21-47-41(34)50(5)40(30)36/h6-8,11-14,16,18,20-21,28-30,44,48,51H,9-10,15,17,19,22-24H2,1-5H3.
What are the key properties of 1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol?
1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol has a molecular weight of 702.35 g/mol, XLogP of 7.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-chloro-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl)-2-[6-[[3,9-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-1-yl]methyl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 123504436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).