1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one

C19H21N5O3 — CID 56742720

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one
SMILESO=C1CN(c2ncnc3c2CCNC3)CCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N5O3/c25-18-10-24(19-14-3-4-20-8-15(14)21-11-22-19)6-5-23(18)9-13-1-2-16-17(7-13)27-12-26-16/h1-2,7,11,20H,3-6,8-10,12H2
InChIKeyIFESPYSHELXRDF-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.70
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one (PubChem CID 56742720) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one
PubChem CID56742720
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one
SMILESO=C1CN(c2ncnc3c2CCNC3)CCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N5O3/c25-18-10-24(19-14-3-4-20-8-15(14)21-11-22-19)6-5-23(18)9-13-1-2-16-17(7-13)27-12-26-16/h1-2,7,11,20H,3-6,8-10,12H2
InChIKeyIFESPYSHELXRDF-UHFFFAOYSA-N
XLogP0.70
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one
CID 56715508
2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile
CID 39796820
1-[[2-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 74234017
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one
CID 77091740
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 171324156
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278
1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
CID 154888174
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one
CID 77080701
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 23490204

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one (CID 56742720) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one is O=C1CN(c2ncnc3c2CCNC3)CCN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one?
The InChIKey is IFESPYSHELXRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c25-18-10-24(19-14-3-4-20-8-15(14)21-11-22-19)6-5-23(18)9-13-1-2-16-17(7-13)27-12-26-16/h1-2,7,11,20H,3-6,8-10,12H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one has a molecular weight of 367.41 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-one is sourced from PubChem (CID 56742720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).