N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide

C20H20N2O4 — CID 124907001

IUPACN-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)c2c[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C20H20N2O4/c1-12(16-10-13(25-2)8-9-18(16)26-3)22-20(24)17-11-21-19(23)15-7-5-4-6-14(15)17/h4-12H,1-3H3,(H,21,23)(H,22,24)/t12-/m1/s1
InChIKeyAEAROGWDTNZDNB-GFCCVEGCSA-N
MW352.39 g/mol
LogP3.04
Rot. Bonds5

About N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 124907001) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID124907001
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC NameN-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)c2c[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C20H20N2O4/c1-12(16-10-13(25-2)8-9-18(16)26-3)22-20(24)17-11-21-19(23)15-7-5-4-6-14(15)17/h4-12H,1-3H3,(H,21,23)(H,22,24)/t12-/m1/s1
InChIKeyAEAROGWDTNZDNB-GFCCVEGCSA-N
XLogP3.04
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-iodobenzamide
CID 7366697
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100712170
N-[1-(2,5-dimethoxyphenyl)ethyl]-1H-indazole-3-carboxamide
CID 17397509
5-chloro-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-methoxybenzamide
CID 39854287
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 17478588
N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907038
N-[(2R)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907040
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9477309
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 880770
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,4,5-tetrafluorobenzamide
CID 43031434
2,4-dimethoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 17467082

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 124907001) is N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide is COc1ccc(OC)c([C@@H](C)NC(=O)c2c[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is AEAROGWDTNZDNB-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-12(16-10-13(25-2)8-9-18(16)26-3)22-20(24)17-11-21-19(23)15-7-5-4-6-14(15)17/h4-12H,1-3H3,(H,21,23)(H,22,24)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 124907001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).