1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol

C18H18ClN3O — CID 167427239

IUPAC1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2cc(Cl)ncc2C#Cc2cccnc2)CC1
InChIInChI=1S/C18H18ClN3O/c1-18(23)6-9-22(10-7-18)16-11-17(19)21-13-15(16)5-4-14-3-2-8-20-12-14/h2-3,8,11-13,23H,6-7,9-10H2,1H3
InChIKeyUATCMUZSLOBRDY-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.88
Rot. Bonds1

About 1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol

1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol (PubChem CID 167427239) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol
PubChem CID167427239
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2cc(Cl)ncc2C#Cc2cccnc2)CC1
InChIInChI=1S/C18H18ClN3O/c1-18(23)6-9-22(10-7-18)16-11-17(19)21-13-15(16)5-4-14-3-2-8-20-12-14/h2-3,8,11-13,23H,6-7,9-10H2,1H3
InChIKeyUATCMUZSLOBRDY-UHFFFAOYSA-N
XLogP2.88
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol 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 1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol (CID 167427239) is 1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol is CC1(O)CCN(c2cc(Cl)ncc2C#Cc2cccnc2)CC1.
What is the InChIKey of 1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol?
The InChIKey is UATCMUZSLOBRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-18(23)6-9-22(10-7-18)16-11-17(19)21-13-15(16)5-4-14-3-2-8-20-12-14/h2-3,8,11-13,23H,6-7,9-10H2,1H3.
What are the key properties of 1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol?
1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol has a molecular weight of 327.82 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 167427239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).