N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide

C15H16N2O4 — CID 103849423

IUPACN-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCC1(O)CCOC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H16N2O4/c18-13-11-4-2-1-3-10(11)7-12(17-13)14(19)16-8-15(20)5-6-21-9-15/h1-4,7,20H,5-6,8-9H2,(H,16,19)(H,17,18)
InChIKeyGMODPRAQZMBNNT-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.41
Rot. Bonds3

About N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 103849423) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID103849423
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC NameN-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NCC1(O)CCOC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H16N2O4/c18-13-11-4-2-1-3-10(11)7-12(17-13)14(19)16-8-15(20)5-6-21-9-15/h1-4,7,20H,5-6,8-9H2,(H,16,19)(H,17,18)
InChIKeyGMODPRAQZMBNNT-UHFFFAOYSA-N
XLogP0.41
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 114751441
N-[(3-hydroxyoxolan-3-yl)methyl]naphthalene-2-carboxamide
CID 103848682
3-amino-N-[(3-hydroxyoxolan-3-yl)methyl]naphthalene-2-carboxamide
CID 106101486
2-hydroxy-N-[(3-hydroxyoxolan-3-yl)methyl]-6-oxo-1H-pyridine-4-carboxamide
CID 106102857
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131
1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-phenylurea
CID 129397628
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103849383
N-[(3-hydroxyoxolan-3-yl)methyl]furan-3-carboxamide
CID 103848998
N-[(3-hydroxyoxolan-3-yl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103849795
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
N-(4-methyl-2-morpholin-4-ylpentyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 134027137

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 103849423) is N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide is O=C(NCC1(O)CCOC1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is GMODPRAQZMBNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-13-11-4-2-1-3-10(11)7-12(17-13)14(19)16-8-15(20)5-6-21-9-15/h1-4,7,20H,5-6,8-9H2,(H,16,19)(H,17,18).
What are the key properties of N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 288.30 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyoxolan-3-yl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 103849423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).