1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide

C20H20N2O3 — CID 56817985

IUPAC1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide
SMILESCC(C)Oc1cccc(CNC(=O)c2cc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C20H20N2O3/c1-13(2)25-16-8-5-6-14(10-16)12-21-20(24)18-11-15-7-3-4-9-17(15)19(23)22-18/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyZXZDIROKDIPYPC-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.25
Rot. Bonds5

About 1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide

1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide (PubChem CID 56817985) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide
PubChem CID56817985
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide
SMILESCC(C)Oc1cccc(CNC(=O)c2cc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C20H20N2O3/c1-13(2)25-16-8-5-6-14(10-16)12-21-20(24)18-11-15-7-3-4-9-17(15)19(23)22-18/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyZXZDIROKDIPYPC-UHFFFAOYSA-N
XLogP3.25
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-N-[(3-propan-2-yloxyphenyl)methyl]naphthalene-2-carboxamide
CID 43910398
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115409869
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
(2S)-2-naphthalen-2-yloxy-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
CID 99131030
N-[2-(3-fluorophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 37143352
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
2-(2,5-dimethylphenyl)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 53283832
4-bromo-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 86897012
N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 134061330
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide?
The IUPAC name of 1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide (CID 56817985) is 1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for 1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide?
The canonical SMILES for 1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide is CC(C)Oc1cccc(CNC(=O)c2cc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide?
The InChIKey is ZXZDIROKDIPYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13(2)25-16-8-5-6-14(10-16)12-21-20(24)18-11-15-7-3-4-9-17(15)19(23)22-18/h3-11,13H,12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide?
1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[(3-propan-2-yloxyphenyl)methyl]-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 56817985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).