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

C36H40N6O4 — CID 57345335

IUPAC(6aS)-2-methoxy-3-[5-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C36H40N6O4/c1-45-31-23-28-29(37-25-27-13-10-17-41(27)35(28)43)24-32(31)46-22-9-3-7-15-39-18-20-40(21-19-39)36(44)33-30-14-6-8-16-42(30)34(38-33)26-11-4-2-5-12-26/h2,4-6,8,11-12,14,16,23-25,27H,3,7,9-10,13,15,17-22H2,1H3/t27-/m0/s1
InChIKeyQZEMWGWSPVJGPU-MHZLTWQESA-N
MW620.75 g/mol
LogP5.34
Rot. Bonds10

About (6aS)-2-methoxy-3-[5-[4-(3-phenylimidazo[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-phenylimidazo[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 57345335) has the molecular formula C36H40N6O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[5-[4-(3-phenylimidazo[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-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID57345335
Molecular FormulaC36H40N6O4
Molecular Weight620.75 g/mol
Exact Mass620.31
IUPAC Name(6aS)-2-methoxy-3-[5-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C36H40N6O4/c1-45-31-23-28-29(37-25-27-13-10-17-41(27)35(28)43)24-32(31)46-22-9-3-7-15-39-18-20-40(21-19-39)36(44)33-30-14-6-8-16-42(30)34(38-33)26-11-4-2-5-12-26/h2,4-6,8,11-12,14,16,23-25,27H,3,7,9-10,13,15,17-22H2,1H3/t27-/m0/s1
InChIKeyQZEMWGWSPVJGPU-MHZLTWQESA-N
XLogP5.34
TPSA91.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6aS)-2-methoxy-3-[5-[4-(3-phenylimidazo[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-phenylimidazo[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-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57345335) is (6aS)-2-methoxy-3-[5-[4-(3-phenylimidazo[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-phenylimidazo[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-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-2-methoxy-3-[5-[4-(3-phenylimidazo[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 QZEMWGWSPVJGPU-MHZLTWQESA-N. The full InChI is InChI=1S/C36H40N6O4/c1-45-31-23-28-29(37-25-27-13-10-17-41(27)35(28)43)24-32(31)46-22-9-3-7-15-39-18-20-40(21-19-39)36(44)33-30-14-6-8-16-42(30)34(38-33)26-11-4-2-5-12-26/h2,4-6,8,11-12,14,16,23-25,27H,3,7,9-10,13,15,17-22H2,1H3/t27-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[5-[4-(3-phenylimidazo[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-phenylimidazo[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 620.75 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[5-[4-(3-phenylimidazo[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 57345335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).