2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid

C20H20N4O3 — CID 67448484

IUPAC2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
SMILESCCNC(=O)Nc1cc2cccc(Nc3cccc(CC(=O)O)c3)c2cn1
InChIInChI=1S/C20H20N4O3/c1-2-21-20(27)24-18-11-14-6-4-8-17(16(14)12-22-18)23-15-7-3-5-13(9-15)10-19(25)26/h3-9,11-12,23H,2,10H2,1H3,(H,25,26)(H2,21,22,24,27)
InChIKeyPAYHNBAOPJWNPI-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.75
Rot. Bonds6

About 2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid

2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid (PubChem CID 67448484) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
PubChem CID67448484
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
SMILESCCNC(=O)Nc1cc2cccc(Nc3cccc(CC(=O)O)c3)c2cn1
InChIInChI=1S/C20H20N4O3/c1-2-21-20(27)24-18-11-14-6-4-8-17(16(14)12-22-18)23-15-7-3-5-13(9-15)10-19(25)26/h3-9,11-12,23H,2,10H2,1H3,(H,25,26)(H2,21,22,24,27)
InChIKeyPAYHNBAOPJWNPI-UHFFFAOYSA-N
XLogP3.75
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
CID 67447946
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
CID 89499661
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride
CID 89499827
2-[3-[[3-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]acetic acid
CID 25152091
1-ethyl-3-[8-(imidazo[1,2-a]pyridin-7-ylamino)isoquinolin-3-yl]urea
CID 67449904
2-[3-[[6-(ethylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]amino]phenyl]acetic acid
CID 25153536
tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate
CID 67449051
methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate
CID 67449562
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid (CID 67448484) is 2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid is CCNC(=O)Nc1cc2cccc(Nc3cccc(CC(=O)O)c3)c2cn1.
What is the InChIKey of 2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid?
The InChIKey is PAYHNBAOPJWNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-21-20(27)24-18-11-14-6-4-8-17(16(14)12-22-18)23-15-7-3-5-13(9-15)10-19(25)26/h3-9,11-12,23H,2,10H2,1H3,(H,25,26)(H2,21,22,24,27).
What are the key properties of 2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid?
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid has a molecular weight of 364.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 67448484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).