(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione

C32H33ClN2O6 — CID 158156801

About (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione

(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione (PubChem CID 158156801) has the molecular formula C32H33ClN2O6 and a molecular weight of 577.08 g/mol. Its IUPAC name is (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione.

Molecular Properties

• Compound Name: (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione
• PubChem CID: 158156801
• Molecular Formula: C32H33ClN2O6
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.20
• IUPAC Name: (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione
• SMILES: COc1cc2c(cc1OCCCC(=O)N1C[C@@H](CCl)c3c1cc(O)c1ccccc31)CC(=O)[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/C32H33ClN2O6/c1-40-28-15-23-19(13-27(37)24-9-4-5-11-34(24)32(23)39)14-29(28)41-12-6-10-30(38)35-18-20(17-33)31-22-8-3-2-7-21(22)26(36)16-25(31)35/h2-3,7-8,14-16,20,24,36H,4-6,9-13,17-18H2,1H3/t20-,24+/m1/s1
• InChIKey: TYPNMRJQYRGVHU-YKSBVNFPSA-N
• XLogP: 5.20
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione?

The IUPAC name of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione (CID 158156801) is (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione.

What is the SMILES notation for (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione?

The canonical SMILES for (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione is COc1cc2c(cc1OCCCC(=O)N1C[C@@H](CCl)c3c1cc(O)c1ccccc31)CC(=O)[C@@H]1CCCCN1C2=O.

What is the InChIKey of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione?

The InChIKey is TYPNMRJQYRGVHU-YKSBVNFPSA-N. The full InChI is InChI=1S/C32H33ClN2O6/c1-40-28-15-23-19(13-27(37)24-9-4-5-11-34(24)32(23)39)14-29(28)41-12-6-10-30(38)35-18-20(17-33)31-22-8-3-2-7-21(22)26(36)16-25(31)35/h2-3,7-8,14-16,20,24,36H,4-6,9-13,17-18H2,1H3/t20-,24+/m1/s1.

What are the key properties of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione?

(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione has a molecular weight of 577.08 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepine-6,12-dione is sourced from PubChem (CID 158156801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).