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

C42H44N8O6 — CID 169232701

IUPACbenzyl 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
SMILESCOc1ccc(CNc2ncc3cc(N4CCN(C(=O)OCc5ccccc5)c5c(C)cccc54)c(=O)n(-c4ccc(OCCN(C)C)nc4)c3n2)c(OC)c1
InChIInChI=1S/C42H44N8O6/c1-28-10-9-13-34-38(28)49(42(52)56-27-29-11-7-6-8-12-29)19-18-48(34)35-22-31-25-45-41(44-24-30-14-16-33(53-4)23-36(30)54-5)46-39(31)50(40(35)51)32-15-17-37(43-26-32)55-21-20-47(2)3/h6-17,22-23,25-26H,18-21,24,27H2,1-5H3,(H,44,45,46)
InChIKeyPCKUFEPDNHSKIS-UHFFFAOYSA-N
MW756.86 g/mol
LogP6.35
Rot. Bonds13

About 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

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 (PubChem CID 169232701) has the molecular formula C42H44N8O6 and a molecular weight of 756.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID169232701
Molecular FormulaC42H44N8O6
Molecular Weight756.86 g/mol
Exact Mass756.34
IUPAC Namebenzyl 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
SMILESCOc1ccc(CNc2ncc3cc(N4CCN(C(=O)OCc5ccccc5)c5c(C)cccc54)c(=O)n(-c4ccc(OCCN(C)C)nc4)c3n2)c(OC)c1
InChIInChI=1S/C42H44N8O6/c1-28-10-9-13-34-38(28)49(42(52)56-27-29-11-7-6-8-12-29)19-18-48(34)35-22-31-25-45-41(44-24-30-14-16-33(53-4)23-36(30)54-5)46-39(31)50(40(35)51)32-15-17-37(43-26-32)55-21-20-47(2)3/h6-17,22-23,25-26H,18-21,24,27H2,1-5H3,(H,44,45,46)
InChIKeyPCKUFEPDNHSKIS-UHFFFAOYSA-N
XLogP6.35
TPSA136.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.86
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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 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-deuterio-8-(3-methoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 176820041
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 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
tert-butyl 4-[5-[2-(dimethylamino)ethoxy]-15-oxo-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-16-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylate;methane
CID 177005311
8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232761
7-[(4-methoxyphenyl)methylamino]-1-phenylpyrimido[4,5-d]pyrimidin-2-one
CID 141021252
benzyl (3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-3-fluoropiperidine-1-carboxylate
CID 175707689
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CNc2ncc3cc(N4CCN(C(=O)OCc5ccccc5)c5c(C)cccc54)c(=O)n(-c4ccc(OCCN(C)C)nc4)c3n2)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is PCKUFEPDNHSKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N8O6/c1-28-10-9-13-34-38(28)49(42(52)56-27-29-11-7-6-8-12-29)19-18-48(34)35-22-31-25-45-41(44-24-30-14-16-33(53-4)23-36(30)54-5)46-39(31)50(40(35)51)32-15-17-37(43-26-32)55-21-20-47(2)3/h6-17,22-23,25-26H,18-21,24,27H2,1-5H3,(H,44,45,46).
What are the key properties of 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?
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 has a molecular weight of 756.86 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169232701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).