N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide

C18H22ClN3O — CID 169148179

IUPACN-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide
SMILESO=C(CCCN1CCCCC1)Nc1ccc2ccnc(Cl)c2c1
InChIInChI=1S/C18H22ClN3O/c19-18-16-13-15(7-6-14(16)8-9-20-18)21-17(23)5-4-12-22-10-2-1-3-11-22/h6-9,13H,1-5,10-12H2,(H,21,23)
InChIKeyMROUOCSWUUDMCN-UHFFFAOYSA-N
MW331.85 g/mol
LogP4.09
Rot. Bonds5

About N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide

N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide (PubChem CID 169148179) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide
PubChem CID169148179
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC NameN-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide
SMILESO=C(CCCN1CCCCC1)Nc1ccc2ccnc(Cl)c2c1
InChIInChI=1S/C18H22ClN3O/c19-18-16-13-15(7-6-14(16)8-9-20-18)21-17(23)5-4-12-22-10-2-1-3-11-22/h6-9,13H,1-5,10-12H2,(H,21,23)
InChIKeyMROUOCSWUUDMCN-UHFFFAOYSA-N
XLogP4.09
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148268
N-(3-aminophenyl)-4-(azocan-1-yl)butanamide
CID 28799889
N-(4-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 45109691
4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131936661
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683
5-(azepan-1-yl)-N-(4-propan-2-ylphenyl)pentanamide
CID 59840298
N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148226
N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148169
N-(4-formylphenyl)-3-piperidin-1-ylpropanamide
CID 123230186
N-[9-methyl-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 59868948
N-(3,5-dichlorophenyl)-3-piperidin-1-ylpropanamide
CID 23906957
N-[5-(5-chloro-2-methylphenyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 59173771

Frequently Asked Questions

What is the IUPAC name of N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide?
The IUPAC name of N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide (CID 169148179) is N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide.
What is the SMILES notation for N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide?
The canonical SMILES for N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide is O=C(CCCN1CCCCC1)Nc1ccc2ccnc(Cl)c2c1.
What is the InChIKey of N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide?
The InChIKey is MROUOCSWUUDMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c19-18-16-13-15(7-6-14(16)8-9-20-18)21-17(23)5-4-12-22-10-2-1-3-11-22/h6-9,13H,1-5,10-12H2,(H,21,23).
What are the key properties of N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide?
N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide has a molecular weight of 331.85 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroisoquinolin-7-yl)-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 169148179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).