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

C37H42N6O4 — CID 57345336

IUPAC(6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C37H42N6O4/c1-46-32-24-29-30(38-26-28-14-11-18-42(28)36(29)44)25-33(32)47-23-10-3-2-8-16-40-19-21-41(22-20-40)37(45)34-31-15-7-9-17-43(31)35(39-34)27-12-5-4-6-13-27/h4-7,9,12-13,15,17,24-26,28H,2-3,8,10-11,14,16,18-23H2,1H3/t28-/m0/s1
InChIKeySTOMVKQWZGWSMR-NDEPHWFRSA-N
MW634.78 g/mol
LogP5.73
Rot. Bonds11

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

(6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 57345336) has the molecular formula C37H42N6O4 and a molecular weight of 634.78 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID57345336
Molecular FormulaC37H42N6O4
Molecular Weight634.78 g/mol
Exact Mass634.33
IUPAC Name(6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C37H42N6O4/c1-46-32-24-29-30(38-26-28-14-11-18-42(28)36(29)44)25-33(32)47-23-10-3-2-8-16-40-19-21-41(22-20-40)37(45)34-31-15-7-9-17-43(31)35(39-34)27-12-5-4-6-13-27/h4-7,9,12-13,15,17,24-26,28H,2-3,8,10-11,14,16,18-23H2,1H3/t28-/m0/s1
InChIKeySTOMVKQWZGWSMR-NDEPHWFRSA-N
XLogP5.73
TPSA91.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 55.73
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-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-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-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 57345336) is (6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3nc(-c4ccccc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is STOMVKQWZGWSMR-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H42N6O4/c1-46-32-24-29-30(38-26-28-14-11-18-42(28)36(29)44)25-33(32)47-23-10-3-2-8-16-40-19-21-41(22-20-40)37(45)34-31-15-7-9-17-43(31)35(39-34)27-12-5-4-6-13-27/h4-7,9,12-13,15,17,24-26,28H,2-3,8,10-11,14,16,18-23H2,1H3/t28-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 634.78 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[6-[4-(3-phenylimidazo[1,5-a]pyridine-1-carbonyl)piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 57345336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).