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

C22H22ClN3O — CID 56682407

IUPACN-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)C1CCNCC1)c1ccc2cnccc2c1
InChIInChI=1S/C22H22ClN3O/c23-20-5-3-15(4-6-20)21(16-7-10-24-11-8-16)26-22(27)18-1-2-19-14-25-12-9-17(19)13-18/h1-6,9,12-14,16,21,24H,7-8,10-11H2,(H,26,27)
InChIKeyJKMRXGNFZRTSJG-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.36
Rot. Bonds4

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

N-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide (PubChem CID 56682407) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
PubChem CID56682407
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC NameN-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)C1CCNCC1)c1ccc2cnccc2c1
InChIInChI=1S/C22H22ClN3O/c23-20-5-3-15(4-6-20)21(16-7-10-24-11-8-16)26-22(27)18-1-2-19-14-25-12-9-17(19)13-18/h1-6,9,12-14,16,21,24H,7-8,10-11H2,(H,26,27)
InChIKeyJKMRXGNFZRTSJG-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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Related Compounds

AV-608
CID 9917079
4-Chloro-N-((R)-1-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)ethyl)benzamide
CID 121318866
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270887
3-amino-2-(3-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031252
N-(1-benzylpiperidin-4-yl)-6-chloro-2-(pyridin-3-yl)quinoline-4-carboxamide
CID 17373844
N-(1-benzylpiperidin-4-yl)-6-chloro-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 17375211
5-(4-chlorophenyl)-N-(2-methylbenzyl)nicotinamide
CID 52945923
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57394445
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408354
N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11091738
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride
CID 127042281

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide (CID 56682407) is N-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide is O=C(NC(c1ccc(Cl)cc1)C1CCNCC1)c1ccc2cnccc2c1.
What is the InChIKey of N-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
The InChIKey is JKMRXGNFZRTSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c23-20-5-3-15(4-6-20)21(16-7-10-24-11-8-16)26-22(27)18-1-2-19-14-25-12-9-17(19)13-18/h1-6,9,12-14,16,21,24H,7-8,10-11H2,(H,26,27).
What are the key properties of N-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide?
N-[(4-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-[(4-chlorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 56682407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).