benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate

C29H31N5O3 — CID 10097385

IUPACbenzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)OCc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N5O3/c1-22-25(13-8-14-31-22)27(20-30)33-15-17-34(18-16-33)28(35)19-26(24-11-6-3-7-12-24)32-29(36)37-21-23-9-4-2-5-10-23/h2-14,26-27H,15-19,21H2,1H3,(H,32,36)
InChIKeyGNVBBCNPKCDRQD-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.16
Rot. Bonds8

About benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate

benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 10097385) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID10097385
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Namebenzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)OCc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N5O3/c1-22-25(13-8-14-31-22)27(20-30)33-15-17-34(18-16-33)28(35)19-26(24-11-6-3-7-12-24)32-29(36)37-21-23-9-4-2-5-10-23/h2-14,26-27H,15-19,21H2,1H3,(H,32,36)
InChIKeyGNVBBCNPKCDRQD-UHFFFAOYSA-N
XLogP4.16
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate 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 benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (CID 10097385) is benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)OCc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is GNVBBCNPKCDRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-22-25(13-8-14-31-22)27(20-30)33-15-17-34(18-16-33)28(35)19-26(24-11-6-3-7-12-24)32-29(36)37-21-23-9-4-2-5-10-23/h2-14,26-27H,15-19,21H2,1H3,(H,32,36).
What are the key properties of benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 497.60 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 10097385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).