5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one

C29H31N3O2 — CID 70111544

IUPAC5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
SMILESCN(CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)C2CCCC21)Cc1ccccc1
InChIInChI=1S/C29H31N3O2/c1-30(19-22-11-4-2-5-12-22)21-28(33)32-25-18-10-15-24(25)29(34)31(20-23-13-6-3-7-14-23)26-16-8-9-17-27(26)32/h2-9,11-14,16-17,24-25H,10,15,18-21H2,1H3
InChIKeyYEJRAEHAWNGJIA-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.87
Rot. Bonds6

About 5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one

5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one (PubChem CID 70111544) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
PubChem CID70111544
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
SMILESCN(CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)C2CCCC21)Cc1ccccc1
InChIInChI=1S/C29H31N3O2/c1-30(19-22-11-4-2-5-12-22)21-28(33)32-25-18-10-15-24(25)29(34)31(20-23-13-6-3-7-14-23)26-16-8-9-17-27(26)32/h2-9,11-14,16-17,24-25H,10,15,18-21H2,1H3
InChIKeyYEJRAEHAWNGJIA-UHFFFAOYSA-N
XLogP4.87
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
The IUPAC name of 5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one (CID 70111544) is 5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
The canonical SMILES for 5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one is CN(CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)C2CCCC21)Cc1ccccc1.
What is the InChIKey of 5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
The InChIKey is YEJRAEHAWNGJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-30(19-22-11-4-2-5-12-22)21-28(33)32-25-18-10-15-24(25)29(34)31(20-23-13-6-3-7-14-23)26-16-8-9-17-27(26)32/h2-9,11-14,16-17,24-25H,10,15,18-21H2,1H3.
What are the key properties of 5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one has a molecular weight of 453.59 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 70111544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).