N-(3-hydroxypropyl)isoquinoline-6-carboxamide

C13H14N2O2 — CID 110485097

IUPACN-(3-hydroxypropyl)isoquinoline-6-carboxamide
SMILESO=C(NCCCO)c1ccc2cnccc2c1
InChIInChI=1S/C13H14N2O2/c16-7-1-5-15-13(17)11-2-3-12-9-14-6-4-10(12)8-11/h2-4,6,8-9,16H,1,5,7H2,(H,15,17)
InChIKeyCXYYRVHLXVZQOH-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.35
Rot. Bonds4

About N-(3-hydroxypropyl)isoquinoline-6-carboxamide

N-(3-hydroxypropyl)isoquinoline-6-carboxamide (PubChem CID 110485097) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is N-(3-hydroxypropyl)isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)isoquinoline-6-carboxamide
PubChem CID110485097
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC NameN-(3-hydroxypropyl)isoquinoline-6-carboxamide
SMILESO=C(NCCCO)c1ccc2cnccc2c1
InChIInChI=1S/C13H14N2O2/c16-7-1-5-15-13(17)11-2-3-12-9-14-6-4-10(12)8-11/h2-4,6,8-9,16H,1,5,7H2,(H,15,17)
InChIKeyCXYYRVHLXVZQOH-UHFFFAOYSA-N
XLogP1.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.35
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-[3-(dimethylamino)propyl]isoquinoline-6-carboxamide
CID 110485149
N-hexylisoquinoline-6-carboxamide
CID 110485174
N-ethylisoquinoline-6-carboxamide
CID 110485080
N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide
CID 110485164
N-(1,3-thiazol-2-ylmethyl)isoquinoline-6-carboxamide
CID 110485103
N-[2-(1H-indazol-6-yl)ethyl]isoquinoline-6-carboxamide
CID 155966914
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857
N-cycloheptylisoquinoline-6-carboxamide
CID 110485190
N-[2-(naphthalene-2-carbonylamino)ethyl]pyrazine-2-carboxamide
CID 8990855
N-(2-hydroxyethyl)naphthalene-2-carboxamide
CID 13288324
N-(2-fluorophenyl)isoquinoline-6-carboxamide
CID 110485150
(2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide
CID 143705555

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)isoquinoline-6-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)isoquinoline-6-carboxamide (CID 110485097) is N-(3-hydroxypropyl)isoquinoline-6-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)isoquinoline-6-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)isoquinoline-6-carboxamide is O=C(NCCCO)c1ccc2cnccc2c1.
What is the InChIKey of N-(3-hydroxypropyl)isoquinoline-6-carboxamide?
The InChIKey is CXYYRVHLXVZQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-7-1-5-15-13(17)11-2-3-12-9-14-6-4-10(12)8-11/h2-4,6,8-9,16H,1,5,7H2,(H,15,17).
What are the key properties of N-(3-hydroxypropyl)isoquinoline-6-carboxamide?
N-(3-hydroxypropyl)isoquinoline-6-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)isoquinoline-6-carboxamide is sourced from PubChem (CID 110485097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).