[6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate

C35H33N3O4 — CID 70241920

IUPAC[6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate
SMILESCC(=O)OC1CCC2=C(C1)N1CC=CC1=CC(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccc(C)cc3)cc1)N2
InChIInChI=1S/C35H33N3O4/c1-22-9-11-24(12-10-22)29-7-3-4-8-30(29)35(41)36-26-15-13-25(14-16-26)34(40)32-20-27-6-5-19-38(27)33-21-28(42-23(2)39)17-18-31(33)37-32/h3-16,20,28,32,37H,17-19,21H2,1-2H3,(H,36,41)
InChIKeyYRJWMJLEWULFCJ-UHFFFAOYSA-N
MW559.67 g/mol
LogP6.15
Rot. Bonds6

About [6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate

[6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate (PubChem CID 70241920) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is [6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate.

Molecular Properties

Compound Name[6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate
PubChem CID70241920
Molecular FormulaC35H33N3O4
Molecular Weight559.67 g/mol
Exact Mass559.25
IUPAC Name[6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate
SMILESCC(=O)OC1CCC2=C(C1)N1CC=CC1=CC(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccc(C)cc3)cc1)N2
InChIInChI=1S/C35H33N3O4/c1-22-9-11-24(12-10-22)29-7-3-4-8-30(29)35(41)36-26-15-13-25(14-16-26)34(40)32-20-27-6-5-19-38(27)33-21-28(42-23(2)39)17-18-31(33)37-32/h3-16,20,28,32,37H,17-19,21H2,1-2H3,(H,36,41)
InChIKeyYRJWMJLEWULFCJ-UHFFFAOYSA-N
XLogP6.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate?
The IUPAC name of [6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate (CID 70241920) is [6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate.
What is the SMILES notation for [6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate?
The canonical SMILES for [6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate is CC(=O)OC1CCC2=C(C1)N1CC=CC1=CC(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccc(C)cc3)cc1)N2.
What is the InChIKey of [6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate?
The InChIKey is YRJWMJLEWULFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O4/c1-22-9-11-24(12-10-22)29-7-3-4-8-30(29)35(41)36-26-15-13-25(14-16-26)34(40)32-20-27-6-5-19-38(27)33-21-28(42-23(2)39)17-18-31(33)37-32/h3-16,20,28,32,37H,17-19,21H2,1-2H3,(H,36,41).
What are the key properties of [6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate?
[6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate has a molecular weight of 559.67 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate is sourced from PubChem (CID 70241920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).