1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione

C27H27N3O4 — CID 70112188

IUPAC1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CC(=O)N2c3ccccc3N(Cc3ccccc3)C(=O)[C@H]3CCC[C@H]32)C1=O
InChIInChI=1S/C27H27N3O4/c1-17-18(2)26(33)29(25(17)32)16-24(31)30-21-14-8-11-20(21)27(34)28(15-19-9-4-3-5-10-19)22-12-6-7-13-23(22)30/h3-7,9-10,12-13,20-21H,8,11,14-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyKGGHIQRMBUXQKU-LEWJYISDSA-N
MW457.53 g/mol
LogP3.44
Rot. Bonds4

About 1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione

1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 70112188) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID70112188
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CC(=O)N2c3ccccc3N(Cc3ccccc3)C(=O)[C@H]3CCC[C@H]32)C1=O
InChIInChI=1S/C27H27N3O4/c1-17-18(2)26(33)29(25(17)32)16-24(31)30-21-14-8-11-20(21)27(34)28(15-19-9-4-3-5-10-19)22-12-6-7-13-23(22)30/h3-7,9-10,12-13,20-21H,8,11,14-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyKGGHIQRMBUXQKU-LEWJYISDSA-N
XLogP3.44
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

(3aS,10aR)-10-(2-aminoacetyl)-5-benzyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70110459
2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione
CID 70111456
2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 139697517
(3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70133756
5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70111544
N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]benzamide
CID 70111210
2-[2-[(3aS,10aR)-4-oxo-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione
CID 70113560
(3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70111899
2-[2-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione
CID 67779890
N-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 70111307
1-[4-[[(3aS,10aR)-10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea
CID 67767844
1-[4-[[10-(2-chloroacetyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-5-yl]methyl]phenyl]-3-(2-phenylethyl)urea
CID 67767839

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione (CID 70112188) is 1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(CC(=O)N2c3ccccc3N(Cc3ccccc3)C(=O)[C@H]3CCC[C@H]32)C1=O.
What is the InChIKey of 1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is KGGHIQRMBUXQKU-LEWJYISDSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-17-18(2)26(33)29(25(17)32)16-24(31)30-21-14-8-11-20(21)27(34)28(15-19-9-4-3-5-10-19)22-12-6-7-13-23(22)30/h3-7,9-10,12-13,20-21H,8,11,14-16H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione?
1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 457.53 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 70112188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).