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

C37H42N6O5 — CID 57343776

IUPAC(6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(CCCCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)CC3)c3ccccn23)cc1
InChIInChI=1S/C37H42N6O5/c1-46-28-13-11-26(12-14-28)35-39-34(31-10-4-6-16-43(31)35)37(45)41-20-18-40(19-21-41)15-5-3-7-22-48-33-24-30-29(23-32(33)47-2)36(44)42-17-8-9-27(42)25-38-30/h4,6,10-14,16,23-25,27H,3,5,7-9,15,17-22H2,1-2H3/t27-/m0/s1
InChIKeyXGWJOCNZJACPFP-MHZLTWQESA-N
MW650.78 g/mol
LogP5.35
Rot. Bonds11

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

(6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 57343776) has the molecular formula C37H42N6O5 and a molecular weight of 650.78 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID57343776
Molecular FormulaC37H42N6O5
Molecular Weight650.78 g/mol
Exact Mass650.32
IUPAC Name(6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(CCCCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)CC3)c3ccccn23)cc1
InChIInChI=1S/C37H42N6O5/c1-46-28-13-11-26(12-14-28)35-39-34(31-10-4-6-16-43(31)35)37(45)41-20-18-40(19-21-41)15-5-3-7-22-48-33-24-30-29(23-32(33)47-2)36(44)42-17-8-9-27(42)25-38-30/h4,6,10-14,16,23-25,27H,3,5,7-9,15,17-22H2,1-2H3/t27-/m0/s1
InChIKeyXGWJOCNZJACPFP-MHZLTWQESA-N
XLogP5.35
TPSA101.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57343776) is (6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(-c2nc(C(=O)N3CCN(CCCCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)CC3)c3ccccn23)cc1.
What is the InChIKey of (6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is XGWJOCNZJACPFP-MHZLTWQESA-N. The full InChI is InChI=1S/C37H42N6O5/c1-46-28-13-11-26(12-14-28)35-39-34(31-10-4-6-16-43(31)35)37(45)41-20-18-40(19-21-41)15-5-3-7-22-48-33-24-30-29(23-32(33)47-2)36(44)42-17-8-9-27(42)25-38-30/h4,6,10-14,16,23-25,27H,3,5,7-9,15,17-22H2,1-2H3/t27-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 650.78 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[5-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 57343776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).