N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

C28H34N6O3 — CID 89447288

IUPACN-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CCN2C[C@@H](C)O[C@@H](C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C28H34N6O3/c1-19-16-33(17-20(2)37-19)8-9-34(23-10-24(35-4)13-25(11-23)36-5)22-6-7-26-27(12-22)31-28(15-29-26)21-14-30-32(3)18-21/h6-7,10-15,18-20H,8-9,16-17H2,1-5H3/t19-,20+
InChIKeyXOAPPSGARFEIQW-BGYRXZFFSA-N
MW502.62 g/mol
LogP4.29
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 89447288) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
PubChem CID89447288
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC NameN-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CCN2C[C@@H](C)O[C@@H](C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C28H34N6O3/c1-19-16-33(17-20(2)37-19)8-9-34(23-10-24(35-4)13-25(11-23)36-5)22-6-7-26-27(12-22)31-28(15-29-26)21-14-30-32(3)18-21/h6-7,10-15,18-20H,8-9,16-17H2,1-5H3/t19-,20+
InChIKeyXOAPPSGARFEIQW-BGYRXZFFSA-N
XLogP4.29
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 89447288) is N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is COc1cc(OC)cc(N(CCN2C[C@@H](C)O[C@@H](C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The InChIKey is XOAPPSGARFEIQW-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-19-16-33(17-20(2)37-19)8-9-34(23-10-24(35-4)13-25(11-23)36-5)22-6-7-26-27(12-22)31-28(15-29-26)21-14-30-32(3)18-21/h6-7,10-15,18-20H,8-9,16-17H2,1-5H3/t19-,20+.
What are the key properties of N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 502.62 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 89447288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).