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

C23H23N5O2 — CID 90654345

IUPAC3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-2-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc[nH]c3=O)CC[C@H]2C)c1
InChIInChI=1S/C23H23N5O2/c1-16-5-10-21(28-25-12-13-26-28)20(14-16)23(30)27-15-18(7-6-17(27)2)8-9-19-4-3-11-24-22(19)29/h3-5,10-14,17-18H,6-7,15H2,1-2H3,(H,24,29)/t17-,18+/m1/s1
InChIKeyKTCAYZHHVZLYIZ-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-2-one

3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-2-one (PubChem CID 90654345) 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-2-one.

Molecular Properties

Compound Name3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-2-one
PubChem CID90654345
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-2-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc[nH]c3=O)CC[C@H]2C)c1
InChIInChI=1S/C23H23N5O2/c1-16-5-10-21(28-25-12-13-26-28)20(14-16)23(30)27-15-18(7-6-17(27)2)8-9-19-4-3-11-24-22(19)29/h3-5,10-14,17-18H,6-7,15H2,1-2H3,(H,24,29)/t17-,18+/m1/s1
InChIKeyKTCAYZHHVZLYIZ-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'}

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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-2-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-2-one (CID 90654345) is 3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-2-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-2-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-2-one is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc[nH]c3=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-2-one?
The InChIKey is KTCAYZHHVZLYIZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16-5-10-21(28-25-12-13-26-28)20(14-16)23(30)27-15-18(7-6-17(27)2)8-9-19-4-3-11-24-22(19)29/h3-5,10-14,17-18H,6-7,15H2,1-2H3,(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-2-one?
3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-2-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-2-one is sourced from PubChem (CID 90654345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).