13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C37H44N6O5S — CID 70938248

IUPAC13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CN(C)C=N3)cc21
InChIInChI=1S/C37H44N6O5S/c1-40-19-27-10-11-28(20-40)43(27)37(45)26-15-25-16-29(48-3)12-14-30(25)35-34(23-7-5-4-6-8-23)31-13-9-24(17-32(31)42(35)18-26)36(44)39-49(46,47)33-21-41(2)22-38-33/h9,12-17,22-23,27-28,33H,4-8,10-11,18-21H2,1-3H3,(H,39,44)
InChIKeyOBTSMYXFTXBTTO-UHFFFAOYSA-N
MW684.86 g/mol
LogP4.43
Rot. Bonds6

About 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 70938248) has the molecular formula C37H44N6O5S and a molecular weight of 684.86 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID70938248
Molecular FormulaC37H44N6O5S
Molecular Weight684.86 g/mol
Exact Mass684.31
IUPAC Name13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CN(C)C=N3)cc21
InChIInChI=1S/C37H44N6O5S/c1-40-19-27-10-11-28(20-40)43(27)37(45)26-15-25-16-29(48-3)12-14-30(25)35-34(23-7-5-4-6-8-23)31-13-9-24(17-32(31)42(35)18-26)36(44)39-49(46,47)33-21-41(2)22-38-33/h9,12-17,22-23,27-28,33H,4-8,10-11,18-21H2,1-3H3,(H,39,44)
InChIKeyOBTSMYXFTXBTTO-UHFFFAOYSA-N
XLogP4.43
TPSA116.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.86
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide with MolForge

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Related Compounds

methyl 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 24988620
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 70938286
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698
13-cyclohexyl-3-methoxy-6-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-3-propan-2-ylimidazol-4-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893034
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylate
CID 160646009
1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone
CID 126714539
N-cyclobutylsulfonyl-13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133891
13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 58677000
13-cyclohexyl-N-cyclopropylsulfonyl-3-hydroxy-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71064696
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 163951014

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 70938248) is 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CN(C)C=N3)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is OBTSMYXFTXBTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O5S/c1-40-19-27-10-11-28(20-40)43(27)37(45)26-15-25-16-29(48-3)12-14-30(25)35-34(23-7-5-4-6-8-23)31-13-9-24(17-32(31)42(35)18-26)36(44)39-49(46,47)33-21-41(2)22-38-33/h9,12-17,22-23,27-28,33H,4-8,10-11,18-21H2,1-3H3,(H,39,44).
What are the key properties of 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 684.86 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-[(1-methyl-4,5-dihydroimidazol-4-yl)sulfonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 70938248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).