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

C22H26N4O4 — CID 171388075

IUPAC2-(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
SMILESCC(C)(O)C1CCN(c2nc(Cc3ccc4c(c3)OCO4)nc3c2CCNC3=O)C1
InChIInChI=1S/C22H26N4O4/c1-22(2,28)14-6-8-26(11-14)20-15-5-7-23-21(27)19(15)24-18(25-20)10-13-3-4-16-17(9-13)30-12-29-16/h3-4,9,14,28H,5-8,10-12H2,1-2H3,(H,23,27)
InChIKeyNKKCQOSOBCWQMY-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.68
Rot. Bonds4

About 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

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 (PubChem CID 171388075) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID171388075
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-(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
SMILESCC(C)(O)C1CCN(c2nc(Cc3ccc4c(c3)OCO4)nc3c2CCNC3=O)C1
InChIInChI=1S/C22H26N4O4/c1-22(2,28)14-6-8-26(11-14)20-15-5-7-23-21(27)19(15)24-18(25-20)10-13-3-4-16-17(9-13)30-12-29-16/h3-4,9,14,28H,5-8,10-12H2,1-2H3,(H,23,27)
InChIKeyNKKCQOSOBCWQMY-UHFFFAOYSA-N
XLogP1.68
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-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-(3-methoxypropylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387170
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
4-[3-(dimethylamino)azepan-1-yl]-2-(2-phenylethyl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389218
4-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387414
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
CID 63906029
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
CID 141180684

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C1CCN(c2nc(Cc3ccc4c(c3)OCO4)nc3c2CCNC3=O)C1.
What is the InChIKey of 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?
The InChIKey is NKKCQOSOBCWQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-22(2,28)14-6-8-26(11-14)20-15-5-7-23-21(27)19(15)24-18(25-20)10-13-3-4-16-17(9-13)30-12-29-16/h3-4,9,14,28H,5-8,10-12H2,1-2H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 410.47 g/mol, XLogP of 1.68, 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-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171388075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).