N-(4-cyanobutyl)isoquinoline-1-carboxamide

C15H15N3O — CID 63296934

IUPACN-(4-cyanobutyl)isoquinoline-1-carboxamide
SMILESN#CCCCCNC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H15N3O/c16-9-4-1-5-10-18-15(19)14-13-7-3-2-6-12(13)8-11-17-14/h2-3,6-8,11H,1,4-5,10H2,(H,18,19)
InChIKeyXKAYBAFRLAMGCX-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.66
Rot. Bonds5

About N-(4-cyanobutyl)isoquinoline-1-carboxamide

N-(4-cyanobutyl)isoquinoline-1-carboxamide (PubChem CID 63296934) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is N-(4-cyanobutyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)isoquinoline-1-carboxamide
PubChem CID63296934
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC NameN-(4-cyanobutyl)isoquinoline-1-carboxamide
SMILESN#CCCCCNC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H15N3O/c16-9-4-1-5-10-18-15(19)14-13-7-3-2-6-12(13)8-11-17-14/h2-3,6-8,11H,1,4-5,10H2,(H,18,19)
InChIKeyXKAYBAFRLAMGCX-UHFFFAOYSA-N
XLogP2.66
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-aminohexyl)isoquinoline-1-carboxamide
CID 107843824
N-(6-bromohexyl)isoquinoline-1-carboxamide
CID 107847868
N-cyanoisoquinoline-1-carboxamide
CID 79195408
N-(2-pyridin-2-ylethyl)isoquinoline-1-carboxamide
CID 171674202
3-bromo-N-(3-cyanopropyl)pyridine-2-carboxamide
CID 107517449
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide
CID 126435802
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
N-[2-(4-fluorophenyl)ethyl]isoquinoline-1-carboxamide
CID 52786806
N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride
CID 119392304
1-N,4-N-bis(5-cyanopentyl)benzene-1,4-dicarboxamide
CID 11783188
3,6-dichloro-N-(4-cyanobutyl)pyridine-2-carboxamide
CID 63284311

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanobutyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(4-cyanobutyl)isoquinoline-1-carboxamide (CID 63296934) is N-(4-cyanobutyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(4-cyanobutyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(4-cyanobutyl)isoquinoline-1-carboxamide is N#CCCCCNC(=O)c1nccc2ccccc12.
What is the InChIKey of N-(4-cyanobutyl)isoquinoline-1-carboxamide?
The InChIKey is XKAYBAFRLAMGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c16-9-4-1-5-10-18-15(19)14-13-7-3-2-6-12(13)8-11-17-14/h2-3,6-8,11H,1,4-5,10H2,(H,18,19).
What are the key properties of N-(4-cyanobutyl)isoquinoline-1-carboxamide?
N-(4-cyanobutyl)isoquinoline-1-carboxamide has a molecular weight of 253.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 63296934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).