ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate

C25H24N2O3 — CID 13466067

IUPACethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2c(-c3ccccc3)n(C)c(C)c2c1=O
InChIInChI=1S/C25H24N2O3/c1-4-30-25(29)20-16-27(15-18-11-7-5-8-12-18)23-21(24(20)28)17(2)26(3)22(23)19-13-9-6-10-14-19/h5-14,16H,4,15H2,1-3H3
InChIKeyCLRHMZNEUJMRGL-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.54
Rot. Bonds5

About ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate

ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 13466067) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID13466067
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nameethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c2c(-c3ccccc3)n(C)c(C)c2c1=O
InChIInChI=1S/C25H24N2O3/c1-4-30-25(29)20-16-27(15-18-11-7-5-8-12-18)23-21(24(20)28)17(2)26(3)22(23)19-13-9-6-10-14-19/h5-14,16H,4,15H2,1-3H3
InChIKeyCLRHMZNEUJMRGL-UHFFFAOYSA-N
XLogP4.54
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59002850
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
6-O-ethyl 3-O-methyl 1-benzyl-2-methyl-7-oxo-4-prop-2-ynylpyrrolo[3,2-b]pyridine-3,6-dicarboxylate
CID 13415403
ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate
CID 71076417
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 135072615
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 3-[[benzyl(methyl)amino]methyl]-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
CID 11635837

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate (CID 13466067) is ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)c2c(-c3ccccc3)n(C)c(C)c2c1=O.
What is the InChIKey of ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is CLRHMZNEUJMRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-4-30-25(29)20-16-27(15-18-11-7-5-8-12-18)23-21(24(20)28)17(2)26(3)22(23)19-13-9-6-10-14-19/h5-14,16H,4,15H2,1-3H3.
What are the key properties of ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate?
ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5,6-dimethyl-4-oxo-7-phenylpyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 13466067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).