2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

C25H39N5O3 — CID 74577041

IUPAC2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NC2CCCCC2)CC1CCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H39N5O3/c31-24(32)18-20-10-13-30(25(33)27-22-6-2-1-3-7-22)19-21(20)9-12-28-14-16-29(17-15-28)23-8-4-5-11-26-23/h4-5,8,11,20-22H,1-3,6-7,9-10,12-19H2,(H,27,33)(H,31,32)
InChIKeyRHMLWANLNOQYBH-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.05
Rot. Bonds7

About 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 74577041) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID74577041
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NC2CCCCC2)CC1CCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H39N5O3/c31-24(32)18-20-10-13-30(25(33)27-22-6-2-1-3-7-22)19-21(20)9-12-28-14-16-29(17-15-28)23-8-4-5-11-26-23/h4-5,8,11,20-22H,1-3,6-7,9-10,12-19H2,(H,27,33)(H,31,32)
InChIKeyRHMLWANLNOQYBH-UHFFFAOYSA-N
XLogP3.05
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid 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

tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate
CID 74576665
2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 28960075
2-[1-acetyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74576998
2-[(3S,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 162813269
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959904
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 162813516
N-cycloheptyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4884816
2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799489
1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid
CID 28959506
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
N-(cyclopentylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
CID 62573579
N-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53370981

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 74577041) is 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)NC2CCCCC2)CC1CCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is RHMLWANLNOQYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O3/c31-24(32)18-20-10-13-30(25(33)27-22-6-2-1-3-7-22)19-21(20)9-12-28-14-16-29(17-15-28)23-8-4-5-11-26-23/h4-5,8,11,20-22H,1-3,6-7,9-10,12-19H2,(H,27,33)(H,31,32).
What are the key properties of 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 457.62 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 74577041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).