N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide

C22H22ClN3O — CID 56658554

IUPACN-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1cccc(Cl)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIInChI=1S/C22H22ClN3O/c23-20-3-1-2-17(13-20)21(15-6-9-24-10-7-15)26-22(27)18-4-5-19-14-25-11-8-16(19)12-18/h1-5,8,11-15,21,24H,6-7,9-10H2,(H,26,27)
InChIKeyOCQHKPAKNNORHZ-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.36
Rot. Bonds4

About N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide

N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide (PubChem CID 56658554) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
PubChem CID56658554
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC NameN-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1cccc(Cl)c1)C1CCNCC1)c1ccc2cnccc2c1
InChIInChI=1S/C22H22ClN3O/c23-20-3-1-2-17(13-20)21(15-6-9-24-10-7-15)26-22(27)18-4-5-19-14-25-11-8-16(19)12-18/h1-5,8,11-15,21,24H,6-7,9-10H2,(H,26,27)
InChIKeyOCQHKPAKNNORHZ-UHFFFAOYSA-N
XLogP4.36
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide (CID 56658554) is N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide is O=C(NC(c1cccc(Cl)c1)C1CCNCC1)c1ccc2cnccc2c1.
What is the InChIKey of N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The InChIKey is OCQHKPAKNNORHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c23-20-3-1-2-17(13-20)21(15-6-9-24-10-7-15)26-22(27)18-4-5-19-14-25-11-8-16(19)12-18/h1-5,8,11-15,21,24H,6-7,9-10H2,(H,26,27).
What are the key properties of N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 56658554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).