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

C35H38N6O5 — CID 57345337

IUPAC(6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)CC3)c3ccccn23)cc1
InChIInChI=1S/C35H38N6O5/c1-44-26-11-9-24(10-12-26)33-37-32(29-8-3-4-14-41(29)33)35(43)39-18-16-38(17-19-39)13-6-20-46-31-22-28-27(21-30(31)45-2)34(42)40-15-5-7-25(40)23-36-28/h3-4,8-12,14,21-23,25H,5-7,13,15-20H2,1-2H3/t25-/m0/s1
InChIKeyNFWOXTGRDMAOMK-VWLOTQADSA-N
MW622.73 g/mol
LogP4.57
Rot. Bonds9

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

(6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 57345337) has the molecular formula C35H38N6O5 and a molecular weight of 622.73 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID57345337
Molecular FormulaC35H38N6O5
Molecular Weight622.73 g/mol
Exact Mass622.29
IUPAC Name(6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)CC3)c3ccccn23)cc1
InChIInChI=1S/C35H38N6O5/c1-44-26-11-9-24(10-12-26)33-37-32(29-8-3-4-14-41(29)33)35(43)39-18-16-38(17-19-39)13-6-20-46-31-22-28-27(21-30(31)45-2)34(42)40-15-5-7-25(40)23-36-28/h3-4,8-12,14,21-23,25H,5-7,13,15-20H2,1-2H3/t25-/m0/s1
InChIKeyNFWOXTGRDMAOMK-VWLOTQADSA-N
XLogP4.57
TPSA101.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.73
LogP ≤ 54.57
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-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-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-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57345337) is (6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(-c2nc(C(=O)N3CCN(CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)CC3)c3ccccn23)cc1.
What is the InChIKey of (6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is NFWOXTGRDMAOMK-VWLOTQADSA-N. The full InChI is InChI=1S/C35H38N6O5/c1-44-26-11-9-24(10-12-26)33-37-32(29-8-3-4-14-41(29)33)35(43)39-18-16-38(17-19-39)13-6-20-46-31-22-28-27(21-30(31)45-2)34(42)40-15-5-7-25(40)23-36-28/h3-4,8-12,14,21-23,25H,5-7,13,15-20H2,1-2H3/t25-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 622.73 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[3-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 57345337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).