3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide

C32H27N3O4 — CID 10436613

About 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide

3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide (PubChem CID 10436613) has the molecular formula C32H27N3O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide
• PubChem CID: 10436613
• Molecular Formula: C32H27N3O4
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.20
• IUPAC Name: 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide
• SMILES: COc1cc2c(cc1OCCC(=O)Nc1ccc3ccc4cccc5ccc1c3c45)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C32H27N3O4/c1-38-27-16-24-26(33-18-22-6-3-14-35(22)32(24)37)17-28(27)39-15-13-29(36)34-25-12-10-21-8-7-19-4-2-5-20-9-11-23(25)31(21)30(19)20/h2,4-5,7-12,16-18,22H,3,6,13-15H2,1H3,(H,34,36)/t22-/m0/s1
• InChIKey: VNDMZMMEGIBBBO-QFIPXVFZSA-N
• XLogP: 6.32
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide?

The IUPAC name of 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide (CID 10436613) is 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide.

What is the SMILES notation for 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide?

The canonical SMILES for 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide is COc1cc2c(cc1OCCC(=O)Nc1ccc3ccc4cccc5ccc1c3c45)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide?

The InChIKey is VNDMZMMEGIBBBO-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H27N3O4/c1-38-27-16-24-26(33-18-22-6-3-14-35(22)32(24)37)17-28(27)39-15-13-29(36)34-25-12-10-21-8-7-19-4-2-5-20-9-11-23(25)31(21)30(19)20/h2,4-5,7-12,16-18,22H,3,6,13-15H2,1H3,(H,34,36)/t22-/m0/s1.

What are the key properties of 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide?

3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide has a molecular weight of 517.59 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide is sourced from PubChem (CID 10436613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).