2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C20H22N4O4 — CID 171386161

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c1nc(Cc1ccc3c(c1)OCO3)nc2N1CCC(CO)C1
InChIInChI=1S/C20H22N4O4/c25-10-13-4-6-24(9-13)19-14-3-5-21-20(26)18(14)22-17(23-19)8-12-1-2-15-16(7-12)28-11-27-15/h1-2,7,13,25H,3-6,8-11H2,(H,21,26)
InChIKeyBPYQMVDKVCEAQT-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.90
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171386161) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171386161
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESO=C1NCCc2c1nc(Cc1ccc3c(c1)OCO3)nc2N1CCC(CO)C1
InChIInChI=1S/C20H22N4O4/c25-10-13-4-6-24(9-13)19-14-3-5-21-20(26)18(14)22-17(23-19)8-12-1-2-15-16(7-12)28-11-27-15/h1-2,7,13,25H,3-6,8-11H2,(H,21,26)
InChIKeyBPYQMVDKVCEAQT-UHFFFAOYSA-N
XLogP0.90
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387875
2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171388075
2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385225
2-(1,3-benzodioxol-5-ylmethyl)-4-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171908258
2-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(propyl)amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385711
2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389760
[1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
CID 25070913
2-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxypropylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387170
4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387414
4-[3-(dimethylamino)azepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389218
4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171388187
2-cyclopropyl-4-(3-hydroxyazetidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387613

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171386161) is 2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is O=C1NCCc2c1nc(Cc1ccc3c(c1)OCO3)nc2N1CCC(CO)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is BPYQMVDKVCEAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-10-13-4-6-24(9-13)19-14-3-5-21-20(26)18(14)22-17(23-19)8-12-1-2-15-16(7-12)28-11-27-15/h1-2,7,13,25H,3-6,8-11H2,(H,21,26).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 382.42 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171386161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).