methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate

C28H26N6O4 — CID 123814543

IUPACmethyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CCN(c1cc(O)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIInChI=1S/C28H26N6O4/c1-33-17-18(15-31-33)27-16-30-25-7-6-19(13-26(25)32-27)34(20-11-21(35)14-22(12-20)37-2)10-8-24-23(28(36)38-3)5-4-9-29-24/h4-7,9,11-17,35H,8,10H2,1-3H3
InChIKeyQHKFARCFPUHSGV-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.31
Rot. Bonds8

About methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate

methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate (PubChem CID 123814543) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate
PubChem CID123814543
Molecular FormulaC28H26N6O4
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Namemethyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CCN(c1cc(O)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIInChI=1S/C28H26N6O4/c1-33-17-18(15-31-33)27-16-30-25-7-6-19(13-26(25)32-27)34(20-11-21(35)14-22(12-20)37-2)10-8-24-23(28(36)38-3)5-4-9-29-24/h4-7,9,11-17,35H,8,10H2,1-3H3
InChIKeyQHKFARCFPUHSGV-UHFFFAOYSA-N
XLogP4.31
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
N-(2-aminoethyl)-2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)acetamide
CID 67467276
N-(3-fluoro-5-methoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-propylquinoxalin-6-amine
CID 122644031
2-[3-(2-fluoroethoxy)-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino]ethanol
CID 89447385
2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
CID 118014706
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)quinoxalin-6-amine;hydrochloride
CID 54591287
N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
CID 122644046
N-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122643971
[(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate
CID 89450055
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-nitrosopropyl)quinoxalin-6-amine
CID 123722363
N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 89447288
N-(3,5-dimethoxyphenyl)-N-[(1-methylcyclobutyl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644045

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate (CID 123814543) is methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate is COC(=O)c1cccnc1CCN(c1cc(O)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.
What is the InChIKey of methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate?
The InChIKey is QHKFARCFPUHSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-33-17-18(15-31-33)27-16-30-25-7-6-19(13-26(25)32-27)34(20-11-21(35)14-22(12-20)37-2)10-8-24-23(28(36)38-3)5-4-9-29-24/h4-7,9,11-17,35H,8,10H2,1-3H3.
What are the key properties of methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate?
methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-hydroxy-5-methoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyridine-3-carboxylate is sourced from PubChem (CID 123814543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).