13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C37H43N3O6 — CID 72525731

About 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 72525731) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• PubChem CID: 72525731
• Molecular Formula: C37H43N3O6
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.32
• IUPAC Name: 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• SMILES: COc1ccc2c(c1)C=C(C(=O)C(=CN(C)C)C(=O)N1CC(C)OC(C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C37H43N3O6/c1-22-18-39(19-23(2)46-22)36(42)31(21-38(3)4)35(41)27-15-26-16-28(45-5)12-14-29(26)34-33(24-9-7-6-8-10-24)30-13-11-25(37(43)44)17-32(30)40(34)20-27/h11-17,21-24H,6-10,18-20H2,1-5H3,(H,43,44)
• InChIKey: CUVMWVVEACCCMT-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 101.31 Ų
• 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	625.77
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The IUPAC name of 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 72525731) is 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

What is the SMILES notation for 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The canonical SMILES for 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COc1ccc2c(c1)C=C(C(=O)C(=CN(C)C)C(=O)N1CC(C)OC(C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The InChIKey is CUVMWVVEACCCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O6/c1-22-18-39(19-23(2)46-22)36(42)31(21-38(3)4)35(41)27-15-26-16-28(45-5)12-14-29(26)34-33(24-9-7-6-8-10-24)30-13-11-25(37(43)44)17-32(30)40(34)20-27/h11-17,21-24H,6-10,18-20H2,1-5H3,(H,43,44).

What are the key properties of 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 625.77 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-6-[3-(dimethylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 72525731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).