ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride

C22H23ClN4O2 — CID 45052581

IUPACethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride
SMILESCCOC(=O)Cc1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1.Cl
InChIInChI=1S/C22H22N4O2.ClH/c1-4-28-19(27)13-15-9-11-16(12-10-15)23-21-17-7-5-6-8-18(17)24-22-20(21)14(2)25-26(22)3;/h5-12H,4,13H2,1-3H3,(H,23,24);1H
InChIKeyNWWSEBMMVPDPBB-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.70
Rot. Bonds5

About ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride

ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride (PubChem CID 45052581) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride
PubChem CID45052581
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Nameethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride
SMILESCCOC(=O)Cc1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1.Cl
InChIInChI=1S/C22H22N4O2.ClH/c1-4-28-19(27)13-15-9-11-16(12-10-15)23-21-17-7-5-6-8-18(17)24-22-20(21)14(2)25-26(22)3;/h5-12H,4,13H2,1-3H3,(H,23,24);1H
InChIKeyNWWSEBMMVPDPBB-UHFFFAOYSA-N
XLogP4.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-1,3-dimethylpyrazolo[3,4-b]quinolin-4-amine
CID 3566059
ethyl 2-[4-[(3-aminoquinolin-4-yl)amino]phenyl]acetate
CID 57058432
1,3-dimethyl-N-pentan-3-ylpyrazolo[3,4-b]quinolin-4-amine
CID 24766988
1,3-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[3,4-b]quinolin-4-amine
CID 70088815
[3-(acridin-9-ylamino)-5-methylphenyl]methyl 2-[4-[ethyl(propyl)amino]phenyl]acetate
CID 59761594
N-(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylbutane-1,4-diamine;hydrochloride
CID 90678432
1-[3-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]propyl]pyrrolidin-2-one;hydrochloride
CID 90678470
ethyl 2-phenylacetate
CID 7590
1,3-dimethyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-b]quinolin-4-amine
CID 90678436
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11406597
methyl 2-[4-(4-methoxyanilino)-2-methylquinolin-3-yl]acetate
CID 110435325

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride (CID 45052581) is ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride is CCOC(=O)Cc1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1.Cl.
What is the InChIKey of ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride?
The InChIKey is NWWSEBMMVPDPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.ClH/c1-4-28-19(27)13-15-9-11-16(12-10-15)23-21-17-7-5-6-8-18(17)24-22-20(21)14(2)25-26(22)3;/h5-12H,4,13H2,1-3H3,(H,23,24);1H.
What are the key properties of ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride?
ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride has a molecular weight of 410.91 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]acetate;hydrochloride is sourced from PubChem (CID 45052581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).