3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one

C23H23N5O2 — CID 90654346

IUPAC3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3c[nH]ccc3=O)CC[C@H]2C)c1
InChIInChI=1S/C23H23N5O2/c1-16-3-8-21(28-25-11-12-26-28)20(13-16)23(30)27-15-18(5-4-17(27)2)6-7-19-14-24-10-9-22(19)29/h3,8-14,17-18H,4-5,15H2,1-2H3,(H,24,29)/t17-,18+/m1/s1
InChIKeyAFSMIXILBLVITN-MSOLQXFVSA-N
MW401.47 g/mol
LogP2.56
Rot. Bonds2

About 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one

3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one (PubChem CID 90654346) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one
PubChem CID90654346
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3c[nH]ccc3=O)CC[C@H]2C)c1
InChIInChI=1S/C23H23N5O2/c1-16-3-8-21(28-25-11-12-26-28)20(13-16)23(30)27-15-18(5-4-17(27)2)6-7-19-14-24-10-9-22(19)29/h3,8-14,17-18H,4-5,15H2,1-2H3,(H,24,29)/t17-,18+/m1/s1
InChIKeyAFSMIXILBLVITN-MSOLQXFVSA-N
XLogP2.56
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one 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

CID 89560395
CID 89560395
CID 90654338
CID 90654338
CID 90654345
CID 90654345
CID 117858117
CID 117858117
CID 117864126
CID 117864126
CID 145996375
CID 145996375
CID 145996378
CID 145996378
CID 177655570
CID 177655570
CID 58386835
CID 58386835
CID 129025687
CID 129025687
CID 46189314
CID 46189314
CID 46189315
CID 46189315

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one?
The IUPAC name of 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one (CID 90654346) is 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one?
The canonical SMILES for 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3c[nH]ccc3=O)CC[C@H]2C)c1.
What is the InChIKey of 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one?
The InChIKey is AFSMIXILBLVITN-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16-3-8-21(28-25-11-12-26-28)20(13-16)23(30)27-15-18(5-4-17(27)2)6-7-19-14-24-10-9-22(19)29/h3,8-14,17-18H,4-5,15H2,1-2H3,(H,24,29)/t17-,18+/m1/s1.
What are the key properties of 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one?
3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one has a molecular weight of 401.47 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one is sourced from PubChem (CID 90654346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).