4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide

C21H20ClN3O2 — CID 58495730

IUPAC4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2cncc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C21H20ClN3O2/c22-17-5-3-16(4-6-17)21(27)7-9-25(10-8-21)19-13-24-12-15-2-1-14(20(23)26)11-18(15)19/h1-6,11-13,27H,7-10H2,(H2,23,26)
InChIKeyLXOVTWTZHZQOOD-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.48
Rot. Bonds3

About 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide (PubChem CID 58495730) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide
PubChem CID58495730
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2cncc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C21H20ClN3O2/c22-17-5-3-16(4-6-17)21(27)7-9-25(10-8-21)19-13-24-12-15-2-1-14(20(23)26)11-18(15)19/h1-6,11-13,27H,7-10H2,(H2,23,26)
InChIKeyLXOVTWTZHZQOOD-UHFFFAOYSA-N
XLogP3.48
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide (CID 58495730) is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide is NC(=O)c1ccc2cncc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c2c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide?
The InChIKey is LXOVTWTZHZQOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-17-5-3-16(4-6-17)21(27)7-9-25(10-8-21)19-13-24-12-15-2-1-14(20(23)26)11-18(15)19/h1-6,11-13,27H,7-10H2,(H2,23,26).
What are the key properties of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide?
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide has a molecular weight of 381.86 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]isoquinoline-6-carboxamide is sourced from PubChem (CID 58495730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).