(3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one

C31H34N4O2 — CID 70133756

IUPAC(3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
SMILESO=C1[C@H]2CCC[C@H]2N(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C31H34N4O2/c36-30(23-32-18-20-33(21-19-32)25-12-5-2-6-13-25)35-27-17-9-14-26(27)31(37)34(22-24-10-3-1-4-11-24)28-15-7-8-16-29(28)35/h1-8,10-13,15-16,26-27H,9,14,17-23H2/t26-,27+/m0/s1
InChIKeyQZVIWTWAFVUFKX-RRPNLBNLSA-N
MW494.64 g/mol
LogP4.56
Rot. Bonds5

About (3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one

(3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one (PubChem CID 70133756) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name(3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
PubChem CID70133756
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name(3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
SMILESO=C1[C@H]2CCC[C@H]2N(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C31H34N4O2/c36-30(23-32-18-20-33(21-19-32)25-12-5-2-6-13-25)35-27-17-9-14-26(27)31(37)34(22-24-10-3-1-4-11-24)28-15-7-8-16-29(28)35/h1-8,10-13,15-16,26-27H,9,14,17-23H2/t26-,27+/m0/s1
InChIKeyQZVIWTWAFVUFKX-RRPNLBNLSA-N
XLogP4.56
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)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

Related Compounds

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
(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
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-(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)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70111899
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
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
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
(3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70110983

Frequently Asked Questions

What is the IUPAC name of (3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
The IUPAC name of (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) is (3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one.
What is the SMILES notation for (3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
The canonical SMILES for (3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one is O=C1[C@H]2CCC[C@H]2N(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of (3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
The InChIKey is QZVIWTWAFVUFKX-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H34N4O2/c36-30(23-32-18-20-33(21-19-32)25-12-5-2-6-13-25)35-27-17-9-14-26(27)31(37)34(22-24-10-3-1-4-11-24)28-15-7-8-16-29(28)35/h1-8,10-13,15-16,26-27H,9,14,17-23H2/t26-,27+/m0/s1.
What are the key properties of (3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?
(3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one has a molecular weight of 494.64 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 70133756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).