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

C26H33N5O3 — CID 10050053

IUPAC2-methylpropyl 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)OCC(C)C)c2ccccc2)CC1
InChIInChI=1S/C26H33N5O3/c1-19(2)18-34-26(33)29-23(21-8-5-4-6-9-21)16-25(32)31-14-12-30(13-15-31)24(17-27)22-10-7-11-28-20(22)3/h4-11,19,23-24H,12-16,18H2,1-3H3,(H,29,33)
InChIKeyQNGBCVIVKAXKEX-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.61
Rot. Bonds8

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

2-methylpropyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 10050053) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID10050053
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name2-methylpropyl 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)OCC(C)C)c2ccccc2)CC1
InChIInChI=1S/C26H33N5O3/c1-19(2)18-34-26(33)29-23(21-8-5-4-6-9-21)16-25(32)31-14-12-30(13-15-31)24(17-27)22-10-7-11-28-20(22)3/h4-11,19,23-24H,12-16,18H2,1-3H3,(H,29,33)
InChIKeyQNGBCVIVKAXKEX-UHFFFAOYSA-N
XLogP3.61
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 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 2-methylpropyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (CID 10050053) is 2-methylpropyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for 2-methylpropyl 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)OCC(C)C)c2ccccc2)CC1.
What is the InChIKey of 2-methylpropyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is QNGBCVIVKAXKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-19(2)18-34-26(33)29-23(21-8-5-4-6-9-21)16-25(32)31-14-12-30(13-15-31)24(17-27)22-10-7-11-28-20(22)3/h4-11,19,23-24H,12-16,18H2,1-3H3,(H,29,33).
What are the key properties of 2-methylpropyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
2-methylpropyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 10050053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).