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

C32H35N3O5 — CID 10984401

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

(6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 10984401) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is (6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 10984401
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: (6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCCC(=O)N1CC(C)c3c1cc(O)c1ccccc31)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C32H35N3O5/c1-20-19-35(26-17-27(36)22-10-5-6-11-23(22)31(20)26)30(37)12-4-3-7-14-40-29-16-25-24(15-28(29)39-2)32(38)34-13-8-9-21(34)18-33-25/h5-6,10-11,15-18,20-21,36H,3-4,7-9,12-14,19H2,1-2H3/t20?,21-/m0/s1
• InChIKey: VJWQERHWYHWFFK-LBAQZLPGSA-N
• XLogP: 5.96
• TPSA: 91.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 10984401) is (6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCC(=O)N1CC(C)c3c1cc(O)c1ccccc31)N=C[C@@H]1CCCN1C2=O.

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

The InChIKey is VJWQERHWYHWFFK-LBAQZLPGSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-20-19-35(26-17-27(36)22-10-5-6-11-23(22)31(20)26)30(37)12-4-3-7-14-40-29-16-25-24(15-28(29)39-2)32(38)34-13-8-9-21(34)18-33-25/h5-6,10-11,15-18,20-21,36H,3-4,7-9,12-14,19H2,1-2H3/t20?,21-/m0/s1.

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

(6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 541.65 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 10984401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).