2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one

C27H28N4O2 — CID 134810222

IUPAC2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(Cn2c3c(c(=O)n2Cc2ccccc2)CCN(Cc2cccnc2)C3)cc1
InChIInChI=1S/C27H28N4O2/c1-33-24-11-9-22(10-12-24)18-30-26-20-29(17-23-8-5-14-28-16-23)15-13-25(26)27(32)31(30)19-21-6-3-2-4-7-21/h2-12,14,16H,13,15,17-20H2,1H3
InChIKeyBQONAIJCPHJYRN-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.71
Rot. Bonds7

About 2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one

2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one (PubChem CID 134810222) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
PubChem CID134810222
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(Cn2c3c(c(=O)n2Cc2ccccc2)CCN(Cc2cccnc2)C3)cc1
InChIInChI=1S/C27H28N4O2/c1-33-24-11-9-22(10-12-24)18-30-26-20-29(17-23-8-5-14-28-16-23)15-13-25(26)27(32)31(30)19-21-6-3-2-4-7-21/h2-12,14,16H,13,15,17-20H2,1H3
InChIKeyBQONAIJCPHJYRN-UHFFFAOYSA-N
XLogP3.71
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one (CID 134810222) is 2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one is COc1ccc(Cn2c3c(c(=O)n2Cc2ccccc2)CCN(Cc2cccnc2)C3)cc1.
What is the InChIKey of 2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The InChIKey is BQONAIJCPHJYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-33-24-11-9-22(10-12-24)18-30-26-20-29(17-23-8-5-14-28-16-23)15-13-25(26)27(32)31(30)19-21-6-3-2-4-7-21/h2-12,14,16H,13,15,17-20H2,1H3.
What are the key properties of 2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one has a molecular weight of 440.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 134810222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).