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

C35H38N6O4 — CID 57345334

IUPAC(6aS)-2-methoxy-3-[4-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C35H38N6O4/c1-44-30-22-27-28(36-24-26-12-9-16-40(26)34(27)42)23-31(30)45-21-8-7-14-38-17-19-39(20-18-38)35(43)32-29-13-5-6-15-41(29)33(37-32)25-10-3-2-4-11-25/h2-6,10-11,13,15,22-24,26H,7-9,12,14,16-21H2,1H3/t26-/m0/s1
InChIKeyJJTQKTKCHRATTI-SANMLTNESA-N
MW606.73 g/mol
LogP4.95
Rot. Bonds9

About (6aS)-2-methoxy-3-[4-[4-(3-phenylimidazo[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-phenylimidazo[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 57345334) has the molecular formula C35H38N6O4 and a molecular weight of 606.73 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[4-[4-(3-phenylimidazo[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-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID57345334
Molecular FormulaC35H38N6O4
Molecular Weight606.73 g/mol
Exact Mass606.30
IUPAC Name(6aS)-2-methoxy-3-[4-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C35H38N6O4/c1-44-30-22-27-28(36-24-26-12-9-16-40(26)34(27)42)23-31(30)45-21-8-7-14-38-17-19-39(20-18-38)35(43)32-29-13-5-6-15-41(29)33(37-32)25-10-3-2-4-11-25/h2-6,10-11,13,15,22-24,26H,7-9,12,14,16-21H2,1H3/t26-/m0/s1
InChIKeyJJTQKTKCHRATTI-SANMLTNESA-N
XLogP4.95
TPSA91.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.73
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[4-[4-(3-phenylimidazo[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-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57345334) is (6aS)-2-methoxy-3-[4-[4-(3-phenylimidazo[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-phenylimidazo[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-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-2-methoxy-3-[4-[4-(3-phenylimidazo[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 JJTQKTKCHRATTI-SANMLTNESA-N. The full InChI is InChI=1S/C35H38N6O4/c1-44-30-22-27-28(36-24-26-12-9-16-40(26)34(27)42)23-31(30)45-21-8-7-14-38-17-19-39(20-18-38)35(43)32-29-13-5-6-15-41(29)33(37-32)25-10-3-2-4-11-25/h2-6,10-11,13,15,22-24,26H,7-9,12,14,16-21H2,1H3/t26-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[4-[4-(3-phenylimidazo[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-phenylimidazo[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 606.73 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[4-[4-(3-phenylimidazo[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 57345334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).