2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride

C22H25ClN2O4 — CID 69114854

IUPAC2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride
SMILESCCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)O)ccc1OC(C)C.Cl
InChIInChI=1S/C22H24N2O4.ClH/c1-4-27-20-12-16(6-8-19(20)28-14(2)3)21(22(25)26)24-18-7-5-17-13-23-10-9-15(17)11-18;/h5-14,21,24H,4H2,1-3H3,(H,25,26);1H
InChIKeyANRLPMWCQKMVLN-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.08
Rot. Bonds8

About 2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride

2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride (PubChem CID 69114854) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride
PubChem CID69114854
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride
SMILESCCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)O)ccc1OC(C)C.Cl
InChIInChI=1S/C22H24N2O4.ClH/c1-4-27-20-12-16(6-8-19(20)28-14(2)3)21(22(25)26)24-18-7-5-17-13-23-10-9-15(17)11-18;/h5-14,21,24H,4H2,1-3H3,(H,25,26);1H
InChIKeyANRLPMWCQKMVLN-UHFFFAOYSA-N
XLogP5.08
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide
CID 69276019
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane
CID 142933175
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495357
4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 11657472
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
CID 59495469
[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate
CID 15947809
2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 15948165
[1-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(isoquinolin-6-ylamino)-2-oxo-2-(2-phenylpropan-2-ylamino)ethyl] 2,2,2-trifluoroacetate
CID 69273679
(3R)-3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 69277141
3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 69277144
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69273380
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide
CID 10007730

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride?
The IUPAC name of 2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride (CID 69114854) is 2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride.
What is the SMILES notation for 2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride?
The canonical SMILES for 2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride is CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)O)ccc1OC(C)C.Cl.
What is the InChIKey of 2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride?
The InChIKey is ANRLPMWCQKMVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4.ClH/c1-4-27-20-12-16(6-8-19(20)28-14(2)3)21(22(25)26)24-18-7-5-17-13-23-10-9-15(17)11-18;/h5-14,21,24H,4H2,1-3H3,(H,25,26);1H.
What are the key properties of 2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride?
2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride has a molecular weight of 416.91 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride is sourced from PubChem (CID 69114854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).