1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

C22H27N3O4 — CID 97268784

IUPAC1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2CCC[C@](C)(Cc3ccc4c(c3)OCO4)C2)c(=O)n1
InChIInChI=1S/C22H27N3O4/c1-15-9-16(2)25(21(27)23-15)12-20(26)24-8-4-7-22(3,13-24)11-17-5-6-18-19(10-17)29-14-28-18/h5-6,9-10H,4,7-8,11-14H2,1-3H3/t22-/m1/s1
InChIKeyPZKGRFRMEYIBLS-JOCHJYFZSA-N
MW397.48 g/mol
LogP2.46
Rot. Bonds4

About 1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 97268784) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
PubChem CID97268784
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2CCC[C@](C)(Cc3ccc4c(c3)OCO4)C2)c(=O)n1
InChIInChI=1S/C22H27N3O4/c1-15-9-16(2)25(21(27)23-15)12-20(26)24-8-4-7-22(3,13-24)11-17-5-6-18-19(10-17)29-14-28-18/h5-6,9-10H,4,7-8,11-14H2,1-3H3/t22-/m1/s1
InChIKeyPZKGRFRMEYIBLS-JOCHJYFZSA-N
XLogP2.46
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 97268783
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 97268224
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 97141221
1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 97119225
5-[2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 72909978
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 97285128
4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one
CID 72858795
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 97152634
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (CID 97268784) is 1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC(=O)N2CCC[C@](C)(Cc3ccc4c(c3)OCO4)C2)c(=O)n1.
What is the InChIKey of 1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is PZKGRFRMEYIBLS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-9-16(2)25(21(27)23-15)12-20(26)24-8-4-7-22(3,13-24)11-17-5-6-18-19(10-17)29-14-28-18/h5-6,9-10H,4,7-8,11-14H2,1-3H3/t22-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 397.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 97268784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).