2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid

C19H16N2O3 — CID 118326171

IUPAC2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1ccc(C(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C19H16N2O3/c22-18(17-3-1-2-15-12-20-10-9-16(15)17)14-6-4-13(5-7-14)8-11-21-19(23)24/h1-7,9-10,12,21H,8,11H2,(H,23,24)
InChIKeyLZGBFQWUTIHAKS-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.28
Rot. Bonds5

About 2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid

2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid (PubChem CID 118326171) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid
PubChem CID118326171
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1ccc(C(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C19H16N2O3/c22-18(17-3-1-2-15-12-20-10-9-16(15)17)14-6-4-13(5-7-14)8-11-21-19(23)24/h1-7,9-10,12,21H,8,11H2,(H,23,24)
InChIKeyLZGBFQWUTIHAKS-UHFFFAOYSA-N
XLogP3.28
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid
CID 118326288
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
[4-(aminomethyl)phenyl]-isoquinolin-8-ylmethanone
CID 103132930
isoquinolin-5-yl-(2-methyl-1,3-thiazol-5-yl)methanone
CID 114031561
(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone
CID 116609974
(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone
CID 114970959
2-isoquinolin-5-yl-N-(2-pyridin-3-ylethyl)acetamide
CID 11335291
(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
CID 107984477
N,N-diethylisoquinoline-5-carboxamide
CID 86202974
isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone
CID 103134158
2-anilino-1-isoquinolin-5-ylethanone
CID 116555474
2-amino-1-isoquinolin-5-yl-3-phenylpropan-1-one
CID 116552610

Frequently Asked Questions

What is the IUPAC name of 2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid?
The IUPAC name of 2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid (CID 118326171) is 2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid is O=C(O)NCCc1ccc(C(=O)c2cccc3cnccc23)cc1.
What is the InChIKey of 2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid?
The InChIKey is LZGBFQWUTIHAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-18(17-3-1-2-15-12-20-10-9-16(15)17)14-6-4-13(5-7-14)8-11-21-19(23)24/h1-7,9-10,12,21H,8,11H2,(H,23,24).
What are the key properties of 2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid?
2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid has a molecular weight of 320.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid is sourced from PubChem (CID 118326171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).