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

C34H36N6O4 — CID 57345228

IUPAC(6aS)-2-methoxy-3-[3-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C34H36N6O4/c1-43-29-21-26-27(35-23-25-11-7-15-39(25)33(26)41)22-30(29)44-20-8-13-37-16-18-38(19-17-37)34(42)31-28-12-5-6-14-40(28)32(36-31)24-9-3-2-4-10-24/h2-6,9-10,12,14,21-23,25H,7-8,11,13,15-20H2,1H3/t25-/m0/s1
InChIKeyILPKIACOIPKORL-VWLOTQADSA-N
MW592.70 g/mol
LogP4.56
Rot. Bonds8

About (6aS)-2-methoxy-3-[3-[4-(3-phenylimidazo[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-phenylimidazo[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 57345228) has the molecular formula C34H36N6O4 and a molecular weight of 592.70 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[3-[4-(3-phenylimidazo[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-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID57345228
Molecular FormulaC34H36N6O4
Molecular Weight592.70 g/mol
Exact Mass592.28
IUPAC Name(6aS)-2-methoxy-3-[3-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C34H36N6O4/c1-43-29-21-26-27(35-23-25-11-7-15-39(25)33(26)41)22-30(29)44-20-8-13-37-16-18-38(19-17-37)34(42)31-28-12-5-6-14-40(28)32(36-31)24-9-3-2-4-10-24/h2-6,9-10,12,14,21-23,25H,7-8,11,13,15-20H2,1H3/t25-/m0/s1
InChIKeyILPKIACOIPKORL-VWLOTQADSA-N
XLogP4.56
TPSA91.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 54.56
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-[3-[4-(3-phenylimidazo[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-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57345228) is (6aS)-2-methoxy-3-[3-[4-(3-phenylimidazo[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-phenylimidazo[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-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-2-methoxy-3-[3-[4-(3-phenylimidazo[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 ILPKIACOIPKORL-VWLOTQADSA-N. The full InChI is InChI=1S/C34H36N6O4/c1-43-29-21-26-27(35-23-25-11-7-15-39(25)33(26)41)22-30(29)44-20-8-13-37-16-18-38(19-17-37)34(42)31-28-12-5-6-14-40(28)32(36-31)24-9-3-2-4-10-24/h2-6,9-10,12,14,21-23,25H,7-8,11,13,15-20H2,1H3/t25-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[3-[4-(3-phenylimidazo[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-phenylimidazo[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 592.70 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[3-[4-(3-phenylimidazo[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 57345228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).