dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate

C29H24N2O6 — CID 10368558

IUPACdimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cc(=O)c2c(o1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C29H24N2O6/c1-16-23(28(33)35-3)25(24(17(2)30-16)29(34)36-4)22-14-21(32)26-27(37-22)19-12-8-9-13-20(19)31(26)15-18-10-6-5-7-11-18/h5-14H,15H2,1-4H3
InChIKeyYJDNWSFBSXAIHP-UHFFFAOYSA-N
MW496.52 g/mol
LogP5.05
Rot. Bonds5

About dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate

dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 10368558) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID10368558
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Namedimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cc(=O)c2c(o1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C29H24N2O6/c1-16-23(28(33)35-3)25(24(17(2)30-16)29(34)36-4)22-14-21(32)26-27(37-22)19-12-8-9-13-20(19)31(26)15-18-10-6-5-7-11-18/h5-14H,15H2,1-4H3
InChIKeyYJDNWSFBSXAIHP-UHFFFAOYSA-N
XLogP5.05
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate
CID 10020576
dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10391204
diethyl 2-(5-benzyl-4-oxopyrano[3,2-b]indol-3-yl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 10369532
dimethyl 2,6-dimethyl-4-(1-methyl-4-oxo-[1]benzofuro[3,2-b]pyridin-2-yl)pyridine-3,5-dicarboxylate
CID 10764594
3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate
CID 101127499
methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate
CID 59926336
dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate
CID 46894226
methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate
CID 132536891
methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate
CID 171777211
methyl 1-benzyl-5-methoxy-2-phenylbenzimidazole-4-carboxylate
CID 66899503

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate (CID 10368558) is dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate is COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cc(=O)c2c(o1)c1ccccc1n2Cc1ccccc1.
What is the InChIKey of dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is YJDNWSFBSXAIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6/c1-16-23(28(33)35-3)25(24(17(2)30-16)29(34)36-4)22-14-21(32)26-27(37-22)19-12-8-9-13-20(19)31(26)15-18-10-6-5-7-11-18/h5-14H,15H2,1-4H3.
What are the key properties of dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate?
dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 496.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(5-benzyl-4-oxopyrano[3,2-b]indol-2-yl)-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 10368558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).