(6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C34H39N3O3 — CID 53468434

About (6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 53468434) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is (6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 53468434
• Molecular Formula: C34H39N3O3
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.30
• IUPAC Name: (6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCCCCCCCn1c3ccccc3c3ccccc31)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C34H39N3O3/c1-39-32-22-28-29(35-24-25-14-13-20-36(25)34(28)38)23-33(32)40-21-12-6-4-2-3-5-11-19-37-30-17-9-7-15-26(30)27-16-8-10-18-31(27)37/h7-10,15-18,22-25H,2-6,11-14,19-21H2,1H3/t25-/m0/s1
• InChIKey: CIQHOJYVXPOMAK-VWLOTQADSA-N
• XLogP: 7.93
• TPSA: 56.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	7.93
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)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 53468434) is (6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCCCCCn1c3ccccc3c3ccccc31)N=C[C@@H]1CCCN1C2=O.

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

The InChIKey is CIQHOJYVXPOMAK-VWLOTQADSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-39-32-22-28-29(35-24-25-14-13-20-36(25)34(28)38)23-33(32)40-21-12-6-4-2-3-5-11-19-37-30-17-9-7-15-26(30)27-16-8-10-18-31(27)37/h7-10,15-18,22-25H,2-6,11-14,19-21H2,1H3/t25-/m0/s1.

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

(6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 537.70 g/mol, XLogP of 7.93, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 53468434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).