1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid

C37H42N4O4S — CID 143891906

IUPAC1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)O)c(C)nn1C1CCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NSC(C)C)cc21
InChIInChI=1S/C37H42N4O4S/c1-21(2)46-39-36(42)24-13-15-30-31(19-24)40-20-26(34-32(37(43)44)22(3)38-41(34)27-11-8-12-27)17-25-18-28(45-4)14-16-29(25)35(40)33(30)23-9-6-5-7-10-23/h13-19,21,23,27H,5-12,20H2,1-4H3,(H,39,42)(H,43,44)
InChIKeyBPUIYRSBOFXUDB-UHFFFAOYSA-N
MW638.83 g/mol
LogP8.63
Rot. Bonds8

About 1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid

1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 143891906) has the molecular formula C37H42N4O4S and a molecular weight of 638.83 g/mol. Its IUPAC name is 1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid
PubChem CID143891906
Molecular FormulaC37H42N4O4S
Molecular Weight638.83 g/mol
Exact Mass638.29
IUPAC Name1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)O)c(C)nn1C1CCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NSC(C)C)cc21
InChIInChI=1S/C37H42N4O4S/c1-21(2)46-39-36(42)24-13-15-30-31(19-24)40-20-26(34-32(37(43)44)22(3)38-41(34)27-11-8-12-27)17-25-18-28(45-4)14-16-29(25)35(40)33(30)23-9-6-5-7-10-23/h13-19,21,23,27H,5-12,20H2,1-4H3,(H,39,42)(H,43,44)
InChIKeyBPUIYRSBOFXUDB-UHFFFAOYSA-N
XLogP8.63
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate
CID 143770652
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
6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane
CID 143891888
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
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-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143764494
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine
CID 143764495
13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143770701
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
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-6-[1-cyclopentyl-4-[ethyl-[(2R)-2-methoxypropyl]carbamoyl]pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143891976
13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190007

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid (CID 143891906) is 1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid is COc1ccc2c(c1)C=C(c1c(C(=O)O)c(C)nn1C1CCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NSC(C)C)cc21.
What is the InChIKey of 1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is BPUIYRSBOFXUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4S/c1-21(2)46-39-36(42)24-13-15-30-31(19-24)40-20-26(34-32(37(43)44)22(3)38-41(34)27-11-8-12-27)17-25-18-28(45-4)14-16-29(25)35(40)33(30)23-9-6-5-7-10-23/h13-19,21,23,27H,5-12,20H2,1-4H3,(H,39,42)(H,43,44).
What are the key properties of 1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid?
1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 638.83 g/mol, XLogP of 8.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 143891906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).