N-(6-aminohexyl)isoquinoline-1-carboxamide

C16H21N3O — CID 107843824

IUPACN-(6-aminohexyl)isoquinoline-1-carboxamide
SMILESNCCCCCCNC(=O)c1nccc2ccccc12
InChIInChI=1S/C16H21N3O/c17-10-5-1-2-6-11-19-16(20)15-14-8-4-3-7-13(14)9-12-18-15/h3-4,7-9,12H,1-2,5-6,10-11,17H2,(H,19,20)
InChIKeyPVPIBWSJBYRZJV-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.48
Rot. Bonds7

About N-(6-aminohexyl)isoquinoline-1-carboxamide

N-(6-aminohexyl)isoquinoline-1-carboxamide (PubChem CID 107843824) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-(6-aminohexyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(6-aminohexyl)isoquinoline-1-carboxamide
PubChem CID107843824
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-(6-aminohexyl)isoquinoline-1-carboxamide
SMILESNCCCCCCNC(=O)c1nccc2ccccc12
InChIInChI=1S/C16H21N3O/c17-10-5-1-2-6-11-19-16(20)15-14-8-4-3-7-13(14)9-12-18-15/h3-4,7-9,12H,1-2,5-6,10-11,17H2,(H,19,20)
InChIKeyPVPIBWSJBYRZJV-UHFFFAOYSA-N
XLogP2.48
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
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-bromohexyl)isoquinoline-1-carboxamide
CID 107847868
N-(4-cyanobutyl)isoquinoline-1-carboxamide
CID 63296934
N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide
CID 106140221
N-(2-pyridin-2-ylethyl)isoquinoline-1-carboxamide
CID 171674202
N-(4-aminobutyl)-1H-indazole-3-carboxamide
CID 64982743
N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809
N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide
CID 126435802
N-(2,6-difluorophenyl)isoquinoline-1-carboxamide;hydrochloride
CID 162171577
N-[2-(4-fluorophenyl)ethyl]isoquinoline-1-carboxamide
CID 52786806
N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride
CID 119392304
N-(4-aminobutyl)-2-naphthalen-1-ylacetamide
CID 14751500
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(6-aminohexyl)isoquinoline-1-carboxamide (CID 107843824) is N-(6-aminohexyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(6-aminohexyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(6-aminohexyl)isoquinoline-1-carboxamide is NCCCCCCNC(=O)c1nccc2ccccc12.
What is the InChIKey of N-(6-aminohexyl)isoquinoline-1-carboxamide?
The InChIKey is PVPIBWSJBYRZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c17-10-5-1-2-6-11-19-16(20)15-14-8-4-3-7-13(14)9-12-18-15/h3-4,7-9,12H,1-2,5-6,10-11,17H2,(H,19,20).
What are the key properties of N-(6-aminohexyl)isoquinoline-1-carboxamide?
N-(6-aminohexyl)isoquinoline-1-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 107843824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).