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

C37H39N7O5S — CID 169232798

IUPACbenzyl 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
SMILESCc1cccc2c1N(C(=O)OCc1ccccc1)CCN2c1cc2cnc(S(C)(=O)=O)nc2n(-c2ccc(CN3CCN(C)CC3)cc2)c1=O
InChIInChI=1S/C37H39N7O5S/c1-26-8-7-11-31-33(26)43(37(46)49-25-28-9-5-4-6-10-28)21-20-42(31)32-22-29-23-38-36(50(3,47)48)39-34(29)44(35(32)45)30-14-12-27(13-15-30)24-41-18-16-40(2)17-19-41/h4-15,22-23H,16-21,24-25H2,1-3H3
InChIKeyVTVPGZXANQKPIB-UHFFFAOYSA-N
MW693.83 g/mol
LogP4.53
Rot. Bonds7

About 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

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 (PubChem CID 169232798) has the molecular formula C37H39N7O5S and a molecular weight of 693.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID169232798
Molecular FormulaC37H39N7O5S
Molecular Weight693.83 g/mol
Exact Mass693.27
IUPAC Namebenzyl 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
SMILESCc1cccc2c1N(C(=O)OCc1ccccc1)CCN2c1cc2cnc(S(C)(=O)=O)nc2n(-c2ccc(CN3CCN(C)CC3)cc2)c1=O
InChIInChI=1S/C37H39N7O5S/c1-26-8-7-11-31-33(26)43(37(46)49-25-28-9-5-4-6-10-28)21-20-42(31)32-22-29-23-38-36(50(3,47)48)39-34(29)44(35(32)45)30-14-12-27(13-15-30)24-41-18-16-40(2)17-19-41/h4-15,22-23H,16-21,24-25H2,1-3H3
InChIKeyVTVPGZXANQKPIB-UHFFFAOYSA-N
XLogP4.53
TPSA121.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
benzyl 4-[2-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 176820041
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
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
1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328217
2-[(2,4-dimethoxyphenyl)methylamino]-8-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232479
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
1-benzyl-4-(2-methylsulfonylethyl)piperazine
CID 78787270
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
benzyl 7-chlorosulfonyl-5-methyl-2,3-dihydroindole-1-carboxylate
CID 130309981
1-benzyl-4-methylpiperazine;methanamine
CID 174694163

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c1N(C(=O)OCc1ccccc1)CCN2c1cc2cnc(S(C)(=O)=O)nc2n(-c2ccc(CN3CCN(C)CC3)cc2)c1=O.
What is the InChIKey of 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?
The InChIKey is VTVPGZXANQKPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O5S/c1-26-8-7-11-31-33(26)43(37(46)49-25-28-9-5-4-6-10-28)21-20-42(31)32-22-29-23-38-36(50(3,47)48)39-34(29)44(35(32)45)30-14-12-27(13-15-30)24-41-18-16-40(2)17-19-41/h4-15,22-23H,16-21,24-25H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 693.83 g/mol, XLogP of 4.53, 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-[8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 169232798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).