(6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C30H31N3O4 — CID 57394141

About (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 57394141) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 57394141
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCCCN1C(=O)c3cccc4cccc1c34)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C30H31N3O4/c1-36-26-17-23-24(31-19-21-11-8-15-32(21)30(23)35)18-27(26)37-16-5-3-2-4-14-33-25-13-7-10-20-9-6-12-22(28(20)25)29(33)34/h6-7,9-10,12-13,17-19,21H,2-5,8,11,14-16H2,1H3/t21-/m0/s1
• InChIKey: IJVRJPOOWMDZSM-NRFANRHFSA-N
• XLogP: 5.77
• TPSA: 71.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57394141) is (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCCN1C(=O)c3cccc4cccc1c34)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is IJVRJPOOWMDZSM-NRFANRHFSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-36-26-17-23-24(31-19-21-11-8-15-32(21)30(23)35)18-27(26)37-16-5-3-2-4-14-33-25-13-7-10-20-9-6-12-22(28(20)25)29(33)34/h6-7,9-10,12-13,17-19,21H,2-5,8,11,14-16H2,1H3/t21-/m0/s1.

What are the key properties of (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 497.60 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 57394141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).