(6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C32H37N3O6 — CID 145040765

About (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 145040765) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 145040765
• Molecular Formula: C32H37N3O6
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.27
• IUPAC Name: (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCCC(=O)N1CCc3c1cc(O)c1ccccc31)N(C)C(O)[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C32H37N3O6/c1-33-25-19-29(28(40-2)17-23(25)31(38)35-14-8-11-24(35)32(33)39)41-16-7-3-4-12-30(37)34-15-13-21-20-9-5-6-10-22(20)27(36)18-26(21)34/h5-6,9-10,17-19,24,32,36,39H,3-4,7-8,11-16H2,1-2H3/t24-,32?/m0/s1
• InChIKey: FEFLTXYDYXBXCF-RUBXLXHKSA-N
• XLogP: 4.46
• TPSA: 102.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 145040765) is (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCC(=O)N1CCc3c1cc(O)c1ccccc31)N(C)C(O)[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is FEFLTXYDYXBXCF-RUBXLXHKSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-33-25-19-29(28(40-2)17-23(25)31(38)35-14-8-11-24(35)32(33)39)41-16-7-3-4-12-30(37)34-15-13-21-20-9-5-6-10-22(20)27(36)18-26(21)34/h5-6,9-10,17-19,24,32,36,39H,3-4,7-8,11-16H2,1-2H3/t24-,32?/m0/s1.

What are the key properties of (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 559.66 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 145040765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).