N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide

C16H19ClN2O — CID 106354862

IUPACN-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide
SMILESCC(C)C(CCCl)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C16H19ClN2O/c1-11(2)14(7-9-17)19-16(20)15-13-6-4-3-5-12(13)8-10-18-15/h3-6,8,10-11,14H,7,9H2,1-2H3,(H,19,20)
InChIKeyBFRJUHOWQOSWPK-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.62
Rot. Bonds5

About N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide

N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide (PubChem CID 106354862) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide
PubChem CID106354862
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide
SMILESCC(C)C(CCCl)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C16H19ClN2O/c1-11(2)14(7-9-17)19-16(20)15-13-6-4-3-5-12(13)8-10-18-15/h3-6,8,10-11,14H,7,9H2,1-2H3,(H,19,20)
InChIKeyBFRJUHOWQOSWPK-UHFFFAOYSA-N
XLogP3.62
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-Chloroethyl)-2-quinolinecarboxamide
CID 2305179
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
CID 24861238
CID 24861238
N-(pyridin-2-ylmethyl)quinoline-2-carboxamide
CID 712665
N-[2-(1-benzylpiperidin-4-yl)ethyl]pyridine-2-carboxamide dihydrochloride
CID 14783879
Dipeptidyl nitrile inhibitor, 16
CID 44224126
N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
CID 3205996
N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11091738
N-cyclopropyl-4-[(5-fluoroisoquinolin-8-yl)methyl]-3-methyl-1H-pyrrole-2-carboxamide
CID 164609580
N-[3-[(3-methylbenzoyl)amino]propyl]pyridine-2-carboxamide
CID 2986253
N-{2-[(phenylcarbonyl)amino]ethyl}pyridine-2-carboxamide
CID 2986667
Pyridine-2-carboxylic acid [2-(2-methyl-benzoylamino)-ethyl]-amide
CID 2988504

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide (CID 106354862) is N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide is CC(C)C(CCCl)NC(=O)c1nccc2ccccc12.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide?
The InChIKey is BFRJUHOWQOSWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-11(2)14(7-9-17)19-16(20)15-13-6-4-3-5-12(13)8-10-18-15/h3-6,8,10-11,14H,7,9H2,1-2H3,(H,19,20).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide?
N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide has a molecular weight of 290.79 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide is sourced from PubChem (CID 106354862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).