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

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Related Compounds

N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 103849423
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 114751786
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1H-indazole-3-carboxamide
CID 114751357
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 86913761
N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 119619169
N-[(3-hydroxycyclopentyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 103279780
1-oxo-N-(2-phenylphenyl)-2H-isoquinoline-3-carboxamide
CID 78802824
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080
methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
CID 103879566

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).