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

C41H52N6O5S — CID 46892671

IUPAC13-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
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)c(C)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H52N6O5S/c1-24(2)53(50,51)43-40(48)29-14-16-34-35(20-29)47-23-31(38-36(27(5)42-45(38)7)41(49)46-21-25(3)44(6)26(4)22-46)18-30-19-32(52-8)15-17-33(30)39(47)37(34)28-12-10-9-11-13-28/h14-20,24-26,28H,9-13,21-23H2,1-8H3,(H,43,48)/t25-,26+
InChIKeyRPPDSFFCTRULDM-WMPKNSHKSA-N
MW740.97 g/mol
LogP6.59
Rot. Bonds7

About 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

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 (PubChem CID 46892671) has the molecular formula C41H52N6O5S and a molecular weight of 740.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID46892671
Molecular FormulaC41H52N6O5S
Molecular Weight740.97 g/mol
Exact Mass740.37
IUPAC Name13-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
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)c(C)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C41H52N6O5S/c1-24(2)53(50,51)43-40(48)29-14-16-34-35(20-29)47-23-31(38-36(27(5)42-45(38)7)41(49)46-21-25(3)44(6)26(4)22-46)18-30-19-32(52-8)15-17-33(30)39(47)37(34)28-12-10-9-11-13-28/h14-20,24-26,28H,9-13,21-23H2,1-8H3,(H,43,48)/t25-,26+
InChIKeyRPPDSFFCTRULDM-WMPKNSHKSA-N
XLogP6.59
TPSA118.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.97
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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-[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-[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
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-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
methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate
CID 91416389
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
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
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-6-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 66821824
13-cyclohexyl-6-[4-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133959

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C=C(c1c(C(=O)N3C[C@@H](C)N(C)[C@@H](C)C3)c(C)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is RPPDSFFCTRULDM-WMPKNSHKSA-N. The full InChI is InChI=1S/C41H52N6O5S/c1-24(2)53(50,51)43-40(48)29-14-16-34-35(20-29)47-23-31(38-36(27(5)42-45(38)7)41(49)46-21-25(3)44(6)26(4)22-46)18-30-19-32(52-8)15-17-33(30)39(47)37(34)28-12-10-9-11-13-28/h14-20,24-26,28H,9-13,21-23H2,1-8H3,(H,43,48)/t25-,26+.
What are the key properties of 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?
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 has a molecular weight of 740.97 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46892671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).