N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide

C16H18N2O3 — CID 114751441

IUPACN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCC1(CCO)CC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H18N2O3/c19-8-7-16(5-6-16)10-17-15(21)13-9-11-3-1-2-4-12(11)14(20)18-13/h1-4,9,19H,5-8,10H2,(H,17,21)(H,18,20)
InChIKeyLMOQMEDDKWDGLO-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.42
Rot. Bonds5

About N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 114751441) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID114751441
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCC1(CCO)CC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H18N2O3/c19-8-7-16(5-6-16)10-17-15(21)13-9-11-3-1-2-4-12(11)14(20)18-13/h1-4,9,19H,5-8,10H2,(H,17,21)(H,18,20)
InChIKeyLMOQMEDDKWDGLO-UHFFFAOYSA-N
XLogP1.42
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 114751441) is N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide is O=C(NCC1(CCO)CC1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is LMOQMEDDKWDGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-8-7-16(5-6-16)10-17-15(21)13-9-11-3-1-2-4-12(11)14(20)18-13/h1-4,9,19H,5-8,10H2,(H,17,21)(H,18,20).
What are the key properties of N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 114751441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).