4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one

C25H27N3O5 — CID 136766161

IUPAC4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nc(C3CCN(Cc4cc(OC)c5c(c4)OCO5)CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C25H27N3O5/c1-30-19-5-3-18(4-6-19)25-26-20(13-23(29)27-25)17-7-9-28(10-8-17)14-16-11-21(31-2)24-22(12-16)32-15-33-24/h3-6,11-13,17H,7-10,14-15H2,1-2H3,(H,26,27,29)
InChIKeyLNGLZZWPBDBZIB-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.56
Rot. Bonds6

About 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one

4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 136766161) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one
PubChem CID136766161
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nc(C3CCN(Cc4cc(OC)c5c(c4)OCO5)CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C25H27N3O5/c1-30-19-5-3-18(4-6-19)25-26-20(13-23(29)27-25)17-7-9-28(10-8-17)14-16-11-21(31-2)24-22(12-16)32-15-33-24/h3-6,11-13,17H,7-10,14-15H2,1-2H3,(H,26,27,29)
InChIKeyLNGLZZWPBDBZIB-UHFFFAOYSA-N
XLogP3.56
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one (CID 136766161) is 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one is COc1ccc(-c2nc(C3CCN(Cc4cc(OC)c5c(c4)OCO5)CC3)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is LNGLZZWPBDBZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-30-19-5-3-18(4-6-19)25-26-20(13-23(29)27-25)17-7-9-28(10-8-17)14-16-11-21(31-2)24-22(12-16)32-15-33-24/h3-6,11-13,17H,7-10,14-15H2,1-2H3,(H,26,27,29).
What are the key properties of 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one?
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 449.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136766161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).