(6aS)-2-methoxy-3-[6-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C38H44N6O5 — CID 57343777

About (6aS)-2-methoxy-3-[6-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-[6-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 57343777) has the molecular formula C38H44N6O5 and a molecular weight of 664.81 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[6-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-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-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 57343777
• Molecular Formula: C38H44N6O5
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.34
• IUPAC Name: (6aS)-2-methoxy-3-[6-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1ccc(-c2nc(C(=O)N3CCN(CCCCCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)CC3)c3ccccn23)cc1
• InChI: InChI=1S/C38H44N6O5/c1-47-29-14-12-27(13-15-29)36-40-35(32-11-5-7-17-44(32)36)38(46)42-21-19-41(20-22-42)16-6-3-4-8-23-49-34-25-31-30(24-33(34)48-2)37(45)43-18-9-10-28(43)26-39-31/h5,7,11-15,17,24-26,28H,3-4,6,8-10,16,18-23H2,1-2H3/t28-/m0/s1
• InChIKey: WSVWUKOWXQBALB-NDEPHWFRSA-N
• XLogP: 5.74
• TPSA: 101.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-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-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57343777) is (6aS)-2-methoxy-3-[6-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-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-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-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-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(-c2nc(C(=O)N3CCN(CCCCCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)CC3)c3ccccn23)cc1.

What is the InChIKey of (6aS)-2-methoxy-3-[6-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is WSVWUKOWXQBALB-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H44N6O5/c1-47-29-14-12-27(13-15-29)36-40-35(32-11-5-7-17-44(32)36)38(46)42-21-19-41(20-22-42)16-6-3-4-8-23-49-34-25-31-30(24-33(34)48-2)37(45)43-18-9-10-28(43)26-39-31/h5,7,11-15,17,24-26,28H,3-4,6,8-10,16,18-23H2,1-2H3/t28-/m0/s1.

What are the key properties of (6aS)-2-methoxy-3-[6-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-2-methoxy-3-[6-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 664.81 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[6-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 57343777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).