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

C42H52N6O5S — CID 46893034

IUPAC13-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
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C42H52N6O5S/c1-25(2)47-24-43-38(42(50)48-31-13-14-32(48)23-45(5)22-31)39(47)30-18-29-19-33(53-6)15-17-34(29)40-37(27-10-8-7-9-11-27)35-16-12-28(20-36(35)46(40)21-30)41(49)44-54(51,52)26(3)4/h12,15-20,24-27,31-32H,7-11,13-14,21-23H2,1-6H3,(H,44,49)
InChIKeyGNJISAWBCWRIBQ-UHFFFAOYSA-N
MW752.98 g/mol
LogP7.08
Rot. Bonds8

About 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

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 (PubChem CID 46893034) has the molecular formula C42H52N6O5S and a molecular weight of 752.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID46893034
Molecular FormulaC42H52N6O5S
Molecular Weight752.98 g/mol
Exact Mass752.37
IUPAC Name13-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
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C42H52N6O5S/c1-25(2)47-24-43-38(42(50)48-31-13-14-32(48)23-45(5)22-31)39(47)30-18-29-19-33(53-6)15-17-34(29)40-37(27-10-8-7-9-11-27)35-16-12-28(20-36(35)46(40)21-30)41(49)44-54(51,52)26(3)4/h12,15-20,24-27,31-32H,7-11,13-14,21-23H2,1-6H3,(H,44,49)
InChIKeyGNJISAWBCWRIBQ-UHFFFAOYSA-N
XLogP7.08
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.98
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-6-[3-propan-2-yl-5-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]imidazol-4-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893035
13-cyclohexyl-6-[1,3-dimethyl-4-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46892671
13-cyclohexyl-3-methoxy-6-[4-(4-methylpiperazine-1-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46892019
6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 66656340
13-cyclohexyl-3-methoxy-6-[1-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25211326
13-cyclohexyl-6-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-3-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46893696
13-cyclohexyl-3-methoxy-6-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-1-propan-2-ylpyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46892153
13-cyclohexyl-3-methoxy-6-[1-methyl-3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 66821809
13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46892289
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
6-[1-cyclobutyl-4-(2-hydroxyethylcarbamoyl)-3-methylpyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143891992
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C=C(c1c(C(=O)N3C4CCC3CN(C)C4)ncn1C(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is GNJISAWBCWRIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O5S/c1-25(2)47-24-43-38(42(50)48-31-13-14-32(48)23-45(5)22-31)39(47)30-18-29-19-33(53-6)15-17-34(29)40-37(27-10-8-7-9-11-27)35-16-12-28(20-36(35)46(40)21-30)41(49)44-54(51,52)26(3)4/h12,15-20,24-27,31-32H,7-11,13-14,21-23H2,1-6H3,(H,44,49).
What are the key properties of 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?
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 has a molecular weight of 752.98 g/mol, XLogP of 7.08, 8 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-[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 is sourced from PubChem (CID 46893034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).