N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide

C21H29N5O3 — CID 45167294

IUPACN-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
SMILESCOc1ccc(CN2CCCC(n3cc(C(=O)NC4CCCC4)nn3)C2)c(O)c1
InChIInChI=1S/C21H29N5O3/c1-29-18-9-8-15(20(27)11-18)12-25-10-4-7-17(13-25)26-14-19(23-24-26)21(28)22-16-5-2-3-6-16/h8-9,11,14,16-17,27H,2-7,10,12-13H2,1H3,(H,22,28)
InChIKeyJZBDYCMBOWBSIO-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.50
Rot. Bonds6

About N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide

N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide (PubChem CID 45167294) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
PubChem CID45167294
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
SMILESCOc1ccc(CN2CCCC(n3cc(C(=O)NC4CCCC4)nn3)C2)c(O)c1
InChIInChI=1S/C21H29N5O3/c1-29-18-9-8-15(20(27)11-18)12-25-10-4-7-17(13-25)26-14-19(23-24-26)21(28)22-16-5-2-3-6-16/h8-9,11,14,16-17,27H,2-7,10,12-13H2,1H3,(H,22,28)
InChIKeyJZBDYCMBOWBSIO-UHFFFAOYSA-N
XLogP2.50
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide 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 N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
The IUPAC name of N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide (CID 45167294) is N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide is COc1ccc(CN2CCCC(n3cc(C(=O)NC4CCCC4)nn3)C2)c(O)c1.
What is the InChIKey of N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
The InChIKey is JZBDYCMBOWBSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-29-18-9-8-15(20(27)11-18)12-25-10-4-7-17(13-25)26-14-19(23-24-26)21(28)22-16-5-2-3-6-16/h8-9,11,14,16-17,27H,2-7,10,12-13H2,1H3,(H,22,28).
What are the key properties of N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 45167294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).