methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

C30H29N3O3 — CID 41200890

About methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (PubChem CID 41200890) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.

Molecular Properties

• Compound Name: methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
• PubChem CID: 41200890
• Molecular Formula: C30H29N3O3
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.22
• IUPAC Name: methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
• SMILES: CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)[C@@H](C(=O)OC)[C@@H](C)C4)ccc21
• InChI: InChI=1S/C30H29N3O3/c1-4-33-24-12-8-5-9-19(24)20-16-18(13-14-25(20)33)28-27-23(31-21-10-6-7-11-22(21)32-28)15-17(2)26(29(27)34)30(35)36-3/h5-14,16-17,26,28,31-32H,4,15H2,1-3H3/t17-,26-,28-/m0/s1
• InChIKey: YBTJRSSOHJZJLW-ISHFZTIBSA-N
• XLogP: 6.05
• TPSA: 72.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?

The IUPAC name of methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (CID 41200890) is methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.

What is the SMILES notation for methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?

The canonical SMILES for methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)[C@@H](C(=O)OC)[C@@H](C)C4)ccc21.

What is the InChIKey of methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?

The InChIKey is YBTJRSSOHJZJLW-ISHFZTIBSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-4-33-24-12-8-5-9-19(24)20-16-18(13-14-25(20)33)28-27-23(31-21-10-6-7-11-22(21)32-28)15-17(2)26(29(27)34)30(35)36-3/h5-14,16-17,26,28,31-32H,4,15H2,1-3H3/t17-,26-,28-/m0/s1.

What are the key properties of methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?

methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,8S,9S)-6-(9-ethylcarbazol-3-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is sourced from PubChem (CID 41200890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).