benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate

C31H27N5O4 — CID 176820041

IUPACbenzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILES[2H]c1ncc2cc(N3CCN(C(=O)OCc4ccccc4)c4c(C)cccc43)c(=O)n(-c3cccc(OC)c3)c2n1
InChIInChI=1S/C31H27N5O4/c1-21-8-6-13-26-28(21)35(31(38)40-19-22-9-4-3-5-10-22)15-14-34(26)27-16-23-18-32-20-33-29(23)36(30(27)37)24-11-7-12-25(17-24)39-2/h3-13,16-18,20H,14-15,19H2,1-2H3/i20D
InChIKeyWLGSXOXHIVEBMR-YVHRXSIGSA-N
MW534.59 g/mol
LogP5.39
Rot. Bonds5

About benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate

benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 176820041) has the molecular formula C31H27N5O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID176820041
Molecular FormulaC31H27N5O4
Molecular Weight534.59 g/mol
Exact Mass534.21
IUPAC Namebenzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILES[2H]c1ncc2cc(N3CCN(C(=O)OCc4ccccc4)c4c(C)cccc43)c(=O)n(-c3cccc(OC)c3)c2n1
InChIInChI=1S/C31H27N5O4/c1-21-8-6-13-26-28(21)35(31(38)40-19-22-9-4-3-5-10-22)15-14-34(26)27-16-23-18-32-20-33-29(23)36(30(27)37)24-11-7-12-25(17-24)39-2/h3-13,16-18,20H,14-15,19H2,1-2H3/i20D
InChIKeyWLGSXOXHIVEBMR-YVHRXSIGSA-N
XLogP5.39
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[2-deuterio-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 176820038
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-8-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 169232701
benzyl 8-methyl-4-[8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 169232798
benzyl 8-methyl-4-[2-methylsulfonyl-7-oxo-8-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 177218478
N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 177218490
2-amino-8-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232610
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate
CID 67799000
tert-butyl 4-[8-(3-hydroxy-3-methylcyclobutyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;ethane
CID 169232492
2-[1-(3-methoxyphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336440
2-amino-8-[(1S,4S)-3-fluoro-4-methoxycyclohexyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232850
1-(3-methoxyphenyl)-6-methyl-2-oxopyrimidine-5-carboxylic acid
CID 99987427

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 176820041) is benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate is [2H]c1ncc2cc(N3CCN(C(=O)OCc4ccccc4)c4c(C)cccc43)c(=O)n(-c3cccc(OC)c3)c2n1.
What is the InChIKey of benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is WLGSXOXHIVEBMR-YVHRXSIGSA-N. The full InChI is InChI=1S/C31H27N5O4/c1-21-8-6-13-26-28(21)35(31(38)40-19-22-9-4-3-5-10-22)15-14-34(26)27-16-23-18-32-20-33-29(23)36(30(27)37)24-11-7-12-25(17-24)39-2/h3-13,16-18,20H,14-15,19H2,1-2H3/i20D.
What are the key properties of benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate?
benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 176820041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).