[(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C24H26N6O — CID 149223940

IUPAC[(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILES[C-]#[N+]c1cccnc1CC[C@@H]1[C@H](C)CCCN1C(=O)c1cc(C)ccc1-n1nccn1
InChIInChI=1S/C24H26N6O/c1-17-8-10-23(30-27-13-14-28-30)19(16-17)24(31)29-15-5-6-18(2)22(29)11-9-21-20(25-3)7-4-12-26-21/h4,7-8,10,12-14,16,18,22H,5-6,9,11,15H2,1-2H3/t18-,22-/m1/s1
InChIKeyXIZCKZRBJYLCRM-XMSQKQJNSA-N
MW414.51 g/mol
LogP4.40
Rot. Bonds5

About [(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 149223940) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is [(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID149223940
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name[(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILES[C-]#[N+]c1cccnc1CC[C@@H]1[C@H](C)CCCN1C(=O)c1cc(C)ccc1-n1nccn1
InChIInChI=1S/C24H26N6O/c1-17-8-10-23(30-27-13-14-28-30)19(16-17)24(31)29-15-5-6-18(2)22(29)11-9-21-20(25-3)7-4-12-26-21/h4,7-8,10,12-14,16,18,22H,5-6,9,11,15H2,1-2H3/t18-,22-/m1/s1
InChIKeyXIZCKZRBJYLCRM-XMSQKQJNSA-N
XLogP4.40
TPSA68.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone 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

[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,3S)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147393039
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807
[(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 147207928
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025952
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 134267096
[2-[[(5-cyclopropyl-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123139126
[(3R)-2-[[(3,5-difluoro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025533
6-[[3-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-2-yl]methylamino]pyridazine-3-carbonitrile
CID 123869673
[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 153262568
[5-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123244107
[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 161020051

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 149223940) is [(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is [C-]#[N+]c1cccnc1CC[C@@H]1[C@H](C)CCCN1C(=O)c1cc(C)ccc1-n1nccn1.
What is the InChIKey of [(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is XIZCKZRBJYLCRM-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H26N6O/c1-17-8-10-23(30-27-13-14-28-30)19(16-17)24(31)29-15-5-6-18(2)22(29)11-9-21-20(25-3)7-4-12-26-21/h4,7-8,10,12-14,16,18,22H,5-6,9,11,15H2,1-2H3/t18-,22-/m1/s1.
What are the key properties of [(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 414.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 149223940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).