N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide

C14H16N2O2 — CID 81042151

IUPACN-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide
SMILESCC(CCO)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C14H16N2O2/c1-10(7-9-17)16-14(18)13-12-5-3-2-4-11(12)6-8-15-13/h2-6,8,10,17H,7,9H2,1H3,(H,16,18)
InChIKeyVXUGSYCIMBLTNO-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.74
Rot. Bonds4

About N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide

N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide (PubChem CID 81042151) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide
PubChem CID81042151
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC NameN-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide
SMILESCC(CCO)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C14H16N2O2/c1-10(7-9-17)16-14(18)13-12-5-3-2-4-11(12)6-8-15-13/h2-6,8,10,17H,7,9H2,1H3,(H,16,18)
InChIKeyVXUGSYCIMBLTNO-UHFFFAOYSA-N
XLogP1.74
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide?
The IUPAC name of N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide (CID 81042151) is N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide is CC(CCO)NC(=O)c1nccc2ccccc12.
What is the InChIKey of N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide?
The InChIKey is VXUGSYCIMBLTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(7-9-17)16-14(18)13-12-5-3-2-4-11(12)6-8-15-13/h2-6,8,10,17H,7,9H2,1H3,(H,16,18).
What are the key properties of N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide?
N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide has a molecular weight of 244.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide is sourced from PubChem (CID 81042151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).