13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide

C33H42N4O3 — CID 143589976

About 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 143589976) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 143589976
• Molecular Formula: C33H42N4O3
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.33
• IUPAC Name: 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)CC(C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(N)=O)cc21
• InChI: InChI=1S/C33H42N4O3/c1-20-17-36(18-21(2)35(20)3)33(39)25-14-24-15-26(40-4)11-13-27(24)31-30(22-8-6-5-7-9-22)28-12-10-23(32(34)38)16-29(28)37(31)19-25/h10-13,15-16,20-22,25H,5-9,14,17-19H2,1-4H3,(H2,34,38)/t20-,21+,25?
• InChIKey: RJSBRCXBDXYPRG-KEVCNVLYSA-N
• XLogP: 5.19
• TPSA: 80.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 143589976) is 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)CC(C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(N)=O)cc21.

What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is RJSBRCXBDXYPRG-KEVCNVLYSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-20-17-36(18-21(2)35(20)3)33(39)25-14-24-15-26(40-4)11-13-27(24)31-30(22-8-6-5-7-9-22)28-12-10-23(32(34)38)16-29(28)37(31)19-25/h10-13,15-16,20-22,25H,5-9,14,17-19H2,1-4H3,(H2,34,38)/t20-,21+,25?.

What are the key properties of 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide?

13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 542.72 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 143589976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).