13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C38H44N6O3S — CID 143427450

About 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 143427450) has the molecular formula C38H44N6O3S and a molecular weight of 664.88 g/mol. Its IUPAC name is 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 143427450
• Molecular Formula: C38H44N6O3S
• Molecular Weight: 664.88 g/mol
• Exact Mass: 664.32
• IUPAC Name: 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: C=C(C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=C)(=O)N(C)C)cc3n2C1)N1CCC(Oc2ncccn2)CC1
• InChI: InChI=1S/C38H44N6O3S/c1-26(43-21-17-31(18-22-43)47-38-39-19-10-20-40-38)30-23-28-13-8-9-14-32(28)36-35(27-11-6-5-7-12-27)33-16-15-29(24-34(33)44(36)25-30)37(45)41-48(4,46)42(2)3/h8-10,13-16,19-20,23-24,27,31H,1,4-7,11-12,17-18,21-22,25H2,2-3H3,(H,41,45,46)
• InChIKey: ULEOPLAGSNUCFX-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 143427450) is 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is C=C(C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=C)(=O)N(C)C)cc3n2C1)N1CCC(Oc2ncccn2)CC1.

What is the InChIKey of 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is ULEOPLAGSNUCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O3S/c1-26(43-21-17-31(18-22-43)47-38-39-19-10-20-40-38)30-23-28-13-8-9-14-32(28)36-35(27-11-6-5-7-12-27)33-16-15-29(24-34(33)44(36)25-30)37(45)41-48(4,46)42(2)3/h8-10,13-16,19-20,23-24,27,31H,1,4-7,11-12,17-18,21-22,25H2,2-3H3,(H,41,45,46).

What are the key properties of 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 664.88 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-6-[1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 143427450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).