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

C38H38N6O7S — CID 177218478

IUPACbenzyl 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
SMILESCc1cccc2c1N(C(=O)OCc1ccccc1)CCN2c1cc2cnc(S(C)(=O)=O)nc2n([C@@H]2CCCN(C(=O)OCc3ccccc3)C2)c1=O
InChIInChI=1S/C38H38N6O7S/c1-26-11-9-17-31-33(26)43(38(47)51-25-28-14-7-4-8-15-28)20-19-42(31)32-21-29-22-39-36(52(2,48)49)40-34(29)44(35(32)45)30-16-10-18-41(23-30)37(46)50-24-27-12-5-3-6-13-27/h3-9,11-15,17,21-22,30H,10,16,18-20,23-25H2,1-2H3/t30-/m1/s1
InChIKeyFXHYMKIXMNWOJG-SSEXGKCCSA-N
MW722.82 g/mol
LogP5.77
Rot. Bonds7

About 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

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 (PubChem CID 177218478) has the molecular formula C38H38N6O7S and a molecular weight of 722.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID177218478
Molecular FormulaC38H38N6O7S
Molecular Weight722.82 g/mol
Exact Mass722.25
IUPAC Namebenzyl 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
SMILESCc1cccc2c1N(C(=O)OCc1ccccc1)CCN2c1cc2cnc(S(C)(=O)=O)nc2n([C@@H]2CCCN(C(=O)OCc3ccccc3)C2)c1=O
InChIInChI=1S/C38H38N6O7S/c1-26-11-9-17-31-33(26)43(38(47)51-25-28-14-7-4-8-15-28)20-19-42(31)32-21-29-22-39-36(52(2,48)49)40-34(29)44(35(32)45)30-16-10-18-41(23-30)37(46)50-24-27-12-5-3-6-13-27/h3-9,11-15,17,21-22,30H,10,16,18-20,23-25H2,1-2H3/t30-/m1/s1
InChIKeyFXHYMKIXMNWOJG-SSEXGKCCSA-N
XLogP5.77
TPSA144.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 176820041
2-amino-8-[(3R)-1-(1-hydroxyethyl)azepan-3-yl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232369
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
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
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
tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 169232554
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 (3R)-3-(2-acetylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 97170825
6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 169232722
benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 138622025
benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 97170796

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c1N(C(=O)OCc1ccccc1)CCN2c1cc2cnc(S(C)(=O)=O)nc2n([C@@H]2CCCN(C(=O)OCc3ccccc3)C2)c1=O.
What is the InChIKey of 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?
The InChIKey is FXHYMKIXMNWOJG-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H38N6O7S/c1-26-11-9-17-31-33(26)43(38(47)51-25-28-14-7-4-8-15-28)20-19-42(31)32-21-29-22-39-36(52(2,48)49)40-34(29)44(35(32)45)30-16-10-18-41(23-30)37(46)50-24-27-12-5-3-6-13-27/h3-9,11-15,17,21-22,30H,10,16,18-20,23-25H2,1-2H3/t30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 722.82 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177218478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).