benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate

C29H23N3O2S — CID 135885078

IUPACbenzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc3ccccc23)c2c(n[nH]c2-c2cccs2)N1
InChIInChI=1S/C29H23N3O2S/c1-18-24(29(33)34-17-19-9-3-2-4-10-19)25(22-14-7-12-20-11-5-6-13-21(20)22)26-27(23-15-8-16-35-23)31-32-28(26)30-18/h2-16,25H,17H2,1H3,(H2,30,31,32)
InChIKeyYSNAMPBAQFDIFH-UHFFFAOYSA-N
MW477.59 g/mol
LogP6.87
Rot. Bonds5

About benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate

benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 135885078) has the molecular formula C29H23N3O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID135885078
Molecular FormulaC29H23N3O2S
Molecular Weight477.59 g/mol
Exact Mass477.15
IUPAC Namebenzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc3ccccc23)c2c(n[nH]c2-c2cccs2)N1
InChIInChI=1S/C29H23N3O2S/c1-18-24(29(33)34-17-19-9-3-2-4-10-19)25(22-14-7-12-20-11-5-6-13-21(20)22)26-27(23-15-8-16-35-23)31-32-28(26)30-18/h2-16,25H,17H2,1H3,(H2,30,31,32)
InChIKeyYSNAMPBAQFDIFH-UHFFFAOYSA-N
XLogP6.87
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 138593760
benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663694
benzyl (4R)-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 95796034
benzyl 3,4-dimethyl-6-naphthalen-1-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2794048
benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23912232
pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 138595287
benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325557
benzyl 4-anthracen-9-yl-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 154057756
dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227418
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1372666
benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 987045

Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate (CID 135885078) is benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccc3ccccc23)c2c(n[nH]c2-c2cccs2)N1.
What is the InChIKey of benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is YSNAMPBAQFDIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2S/c1-18-24(29(33)34-17-19-9-3-2-4-10-19)25(22-14-7-12-20-11-5-6-13-21(20)22)26-27(23-15-8-16-35-23)31-32-28(26)30-18/h2-16,25H,17H2,1H3,(H2,30,31,32).
What are the key properties of benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?
benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-4-naphthalen-1-yl-3-thiophen-2-yl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 135885078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).