N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide

C22H22ClN3O — CID 68881620

IUPACN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C22H22ClN3O/c1-15-3-2-4-17(13-15)22(27)25-19-8-11-26(12-9-19)21-20-6-5-18(23)14-16(20)7-10-24-21/h2-7,10,13-14,19H,8-9,11-12H2,1H3,(H,25,27)
InChIKeyQPDGVXMSVGXLFN-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.60
Rot. Bonds3

About N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide

N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide (PubChem CID 68881620) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
PubChem CID68881620
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC NameN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C22H22ClN3O/c1-15-3-2-4-17(13-15)22(27)25-19-8-11-26(12-9-19)21-20-6-5-18(23)14-16(20)7-10-24-21/h2-7,10,13-14,19H,8-9,11-12H2,1H3,(H,25,27)
InChIKeyQPDGVXMSVGXLFN-UHFFFAOYSA-N
XLogP4.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide
CID 68880991
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide
CID 68881320
3-methyl-N-(1-phenylpiperidin-4-yl)benzamide
CID 110735842
N-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-3-methoxybenzamide
CID 24830372
3-methyl-N-[1-oxo-1-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]propan-2-yl]benzamide
CID 47061398
2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879436
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 24829708
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide
CID 24831481
N-cyclooctyl-3-methylbenzamide
CID 966011
3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide
CID 68880252
N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 87610744
N-[1-(3-methylbenzoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 110820295

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide?
The IUPAC name of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide (CID 68881620) is N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1.
What is the InChIKey of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide?
The InChIKey is QPDGVXMSVGXLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-15-3-2-4-17(13-15)22(27)25-19-8-11-26(12-9-19)21-20-6-5-18(23)14-16(20)7-10-24-21/h2-7,10,13-14,19H,8-9,11-12H2,1H3,(H,25,27).
What are the key properties of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide?
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide has a molecular weight of 379.89 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide is sourced from PubChem (CID 68881620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).