5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

C21H25N3O4 — CID 72913378

IUPAC5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CC(=O)N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)c(=O)[nH]1
InChIInChI=1S/C21H25N3O4/c1-14-22-11-16(20(26)23-14)9-19(25)24-7-3-6-21(2,12-24)10-15-4-5-17-18(8-15)28-13-27-17/h4-5,8,11H,3,6-7,9-10,12-13H2,1-2H3,(H,22,23,26)
InChIKeyMGQXFBSNXMYTPD-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.22
Rot. Bonds4

About 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 72913378) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID72913378
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CC(=O)N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)c(=O)[nH]1
InChIInChI=1S/C21H25N3O4/c1-14-22-11-16(20(26)23-14)9-19(25)24-7-3-6-21(2,12-24)10-15-4-5-17-18(8-15)28-13-27-17/h4-5,8,11H,3,6-7,9-10,12-13H2,1-2H3,(H,22,23,26)
InChIKeyMGQXFBSNXMYTPD-UHFFFAOYSA-N
XLogP2.22
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (CID 72913378) is 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(CC(=O)N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)c(=O)[nH]1.
What is the InChIKey of 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is MGQXFBSNXMYTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-22-11-16(20(26)23-14)9-19(25)24-7-3-6-21(2,12-24)10-15-4-5-17-18(8-15)28-13-27-17/h4-5,8,11H,3,6-7,9-10,12-13H2,1-2H3,(H,22,23,26).
What are the key properties of 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 383.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72913378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).