5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one

C19H27N5O3 — CID 75587972

IUPAC5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCN(C2NC(=O)C3C(NCCC3c3ccc4c(c3)OCO4)N2)CC1
InChIInChI=1S/C19H27N5O3/c1-23-6-8-24(9-7-23)19-21-17-16(18(25)22-19)13(4-5-20-17)12-2-3-14-15(10-12)27-11-26-14/h2-3,10,13,16-17,19-21H,4-9,11H2,1H3,(H,22,25)
InChIKeyPPVKDVUTDLTWCN-UHFFFAOYSA-N
MW373.46 g/mol
LogP-0.32
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one

5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 75587972) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID75587972
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCN(C2NC(=O)C3C(NCCC3c3ccc4c(c3)OCO4)N2)CC1
InChIInChI=1S/C19H27N5O3/c1-23-6-8-24(9-7-23)19-21-17-16(18(25)22-19)13(4-5-20-17)12-2-3-14-15(10-12)27-11-26-14/h2-3,10,13,16-17,19-21H,4-9,11H2,1H3,(H,22,25)
InChIKeyPPVKDVUTDLTWCN-UHFFFAOYSA-N
XLogP-0.32
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one (CID 75587972) is 5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one is CN1CCN(C2NC(=O)C3C(NCCC3c3ccc4c(c3)OCO4)N2)CC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is PPVKDVUTDLTWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-23-6-8-24(9-7-23)19-21-17-16(18(25)22-19)13(4-5-20-17)12-2-3-14-15(10-12)27-11-26-14/h2-3,10,13,16-17,19-21H,4-9,11H2,1H3,(H,22,25).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one?
5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 373.46 g/mol, XLogP of -0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 75587972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).