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

C36H40N6O5 — CID 57343775

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

(6aS)-2-methoxy-3-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 57343775) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 57343775
• Molecular Formula: C36H40N6O5
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.31
• IUPAC Name: (6aS)-2-methoxy-3-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1ccc(-c2nc(C(=O)N3CCN(CCCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)CC3)c3ccccn23)cc1
• InChI: InChI=1S/C36H40N6O5/c1-45-27-12-10-25(11-13-27)34-38-33(30-9-3-4-15-42(30)34)36(44)40-19-17-39(18-20-40)14-5-6-21-47-32-23-29-28(22-31(32)46-2)35(43)41-16-7-8-26(41)24-37-29/h3-4,9-13,15,22-24,26H,5-8,14,16-21H2,1-2H3/t26-/m0/s1
• InChIKey: IIQKLPBBKIIHEU-SANMLTNESA-N
• XLogP: 4.96
• TPSA: 101.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	4.96
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-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-methoxy-3-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57343775) is (6aS)-2-methoxy-3-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-2-methoxy-3-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(-c2nc(C(=O)N3CCN(CCCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)CC3)c3ccccn23)cc1.

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

The InChIKey is IIQKLPBBKIIHEU-SANMLTNESA-N. The full InChI is InChI=1S/C36H40N6O5/c1-45-27-12-10-25(11-13-27)34-38-33(30-9-3-4-15-42(30)34)36(44)40-19-17-39(18-20-40)14-5-6-21-47-32-23-29-28(22-31(32)46-2)35(43)41-16-7-8-26(41)24-37-29/h3-4,9-13,15,22-24,26H,5-8,14,16-21H2,1-2H3/t26-/m0/s1.

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

(6aS)-2-methoxy-3-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 636.75 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 57343775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).