13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

About 13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 143427605) has the molecular formula C36H45N5O4S and a molecular weight of 643.85 g/mol. Its IUPAC name is 13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name	13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID	143427605
Molecular Formula	C36H45N5O4S
Molecular Weight	643.85 g/mol
Exact Mass	643.32
IUPAC Name	13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILES	COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)N(C)C)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NSN(C)C)cc21
InChI	InChI=1S/C36H45N5O4S/c1-38(2)35(43)24-15-17-40(18-16-24)36(44)27-19-26-20-28(45-5)12-14-29(26)33-32(23-9-7-6-8-10-23)30-13-11-25(21-31(30)41(33)22-27)34(42)37-46-39(3)4/h11-14,19-21,23-24H,6-10,15-18,22H2,1-5H3,(H,37,42)
InChIKey	LOBRRWIQRFSQHK-UHFFFAOYSA-N
XLogP	5.94
TPSA	87.12 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 143427605) is 13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)N(C)C)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NSN(C)C)cc21.

What is the InChIKey of 13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is LOBRRWIQRFSQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O4S/c1-38(2)35(43)24-15-17-40(18-16-24)36(44)27-19-26-20-28(45-5)12-14-29(26)33-32(23-9-7-6-8-10-23)30-13-11-25(21-31(30)41(33)22-27)34(42)37-46-39(3)4/h11-14,19-21,23-24H,6-10,15-18,22H2,1-5H3,(H,37,42).

What are the key properties of 13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 643.85 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 143427605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).