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

C25H29N3O3 — CID 134810228

IUPAC1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
SMILESCOCCn1c(=O)c2c(n1Cc1ccccc1)CN(Cc1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C25H29N3O3/c1-30-14-12-27-25(29)22-9-11-26(16-20-7-8-24-21(15-20)10-13-31-24)18-23(22)28(27)17-19-5-3-2-4-6-19/h2-8,15H,9-14,16-18H2,1H3
InChIKeyJLFJBFJTACULOP-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.84
Rot. Bonds7

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

1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one (PubChem CID 134810228) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
PubChem CID134810228
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
SMILESCOCCn1c(=O)c2c(n1Cc1ccccc1)CN(Cc1ccc3c(c1)CCO3)CC2
InChIInChI=1S/C25H29N3O3/c1-30-14-12-27-25(29)22-9-11-26(16-20-7-8-24-21(15-20)10-13-31-24)18-23(22)28(27)17-19-5-3-2-4-6-19/h2-8,15H,9-14,16-18H2,1H3
InChIKeyJLFJBFJTACULOP-UHFFFAOYSA-N
XLogP2.84
TPSA48.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one (CID 134810228) is 1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one is COCCn1c(=O)c2c(n1Cc1ccccc1)CN(Cc1ccc3c(c1)CCO3)CC2.
What is the InChIKey of 1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The InChIKey is JLFJBFJTACULOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-30-14-12-27-25(29)22-9-11-26(16-20-7-8-24-21(15-20)10-13-31-24)18-23(22)28(27)17-19-5-3-2-4-6-19/h2-8,15H,9-14,16-18H2,1H3.
What are the key properties of 1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one has a molecular weight of 419.53 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(2-methoxyethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 134810228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).