N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide

C16H20N2O3 — CID 103919131

IUPACN-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCCCCCCO)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H20N2O3/c19-10-6-2-1-5-9-17-16(21)14-11-12-7-3-4-8-13(12)15(20)18-14/h3-4,7-8,11,19H,1-2,5-6,9-10H2,(H,17,21)(H,18,20)
InChIKeyULAXPFHVDNPGEI-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.81
Rot. Bonds7

About N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide

N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 103919131) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID103919131
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCCCCCCO)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H20N2O3/c19-10-6-2-1-5-9-17-16(21)14-11-12-7-3-4-8-13(12)15(20)18-14/h3-4,7-8,11,19H,1-2,5-6,9-10H2,(H,17,21)(H,18,20)
InChIKeyULAXPFHVDNPGEI-UHFFFAOYSA-N
XLogP1.81
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.81
H-Bond Donors ≤ 53
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-hydroxyhexyl)-1H-indole-2-carboxamide
CID 11492630
N-(3-benzylsulfonylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 86982130
N-[4-(4-methylpiperidin-1-yl)butyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 86990919
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 114751441
N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24675648
N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 119619169
N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 37143352
7-amino-N-(4-hydroxybutyl)-1H-indole-2-carboxamide
CID 106840111
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
CID 103879566
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080

Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 103919131) is N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide is O=C(NCCCCCCO)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is ULAXPFHVDNPGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-10-6-2-1-5-9-17-16(21)14-11-12-7-3-4-8-13(12)15(20)18-14/h3-4,7-8,11,19H,1-2,5-6,9-10H2,(H,17,21)(H,18,20).
What are the key properties of N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 103919131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).