13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C33H37N3O6 — CID 16667215

About 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 16667215) has the molecular formula C33H37N3O6 and a molecular weight of 571.67 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• PubChem CID: 16667215
• Molecular Formula: C33H37N3O6
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.27
• IUPAC Name: 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• SMILES: COc1ccc2c(c1)C=C(C(=O)N(C)CC(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C33H37N3O6/c1-34(20-29(37)35-12-14-42-15-13-35)32(38)24-16-23-17-25(41-2)9-11-26(23)31-30(21-6-4-3-5-7-21)27-10-8-22(33(39)40)18-28(27)36(31)19-24/h8-11,16-18,21H,3-7,12-15,19-20H2,1-2H3,(H,39,40)
• InChIKey: QOJYQMYJSKKHNB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The IUPAC name of 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 16667215) is 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COc1ccc2c(c1)C=C(C(=O)N(C)CC(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The InChIKey is QOJYQMYJSKKHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O6/c1-34(20-29(37)35-12-14-42-15-13-35)32(38)24-16-23-17-25(41-2)9-11-26(23)31-30(21-6-4-3-5-7-21)27-10-8-22(33(39)40)18-28(27)36(31)19-24/h8-11,16-18,21H,3-7,12-15,19-20H2,1-2H3,(H,39,40).

What are the key properties of 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 571.67 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 16667215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).