(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one

C23H34N2O4 — CID 97149212

IUPAC(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one
SMILESCOCCN1CCC(CN2C[C@](C)(Cc3ccc4c(c3)OCO4)CCC2=O)CC1
InChIInChI=1S/C23H34N2O4/c1-23(14-19-3-4-20-21(13-19)29-17-28-20)8-5-22(26)25(16-23)15-18-6-9-24(10-7-18)11-12-27-2/h3-4,13,18H,5-12,14-17H2,1-2H3/t23-/m0/s1
InChIKeyOEZYDPKOFAQFGF-QHCPKHFHSA-N
MW402.54 g/mol
LogP2.94
Rot. Bonds7

About (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one (PubChem CID 97149212) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one
PubChem CID97149212
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one
SMILESCOCCN1CCC(CN2C[C@](C)(Cc3ccc4c(c3)OCO4)CCC2=O)CC1
InChIInChI=1S/C23H34N2O4/c1-23(14-19-3-4-20-21(13-19)29-17-28-20)8-5-22(26)25(16-23)15-18-6-9-24(10-7-18)11-12-27-2/h3-4,13,18H,5-12,14-17H2,1-2H3/t23-/m0/s1
InChIKeyOEZYDPKOFAQFGF-QHCPKHFHSA-N
XLogP2.94
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one with MolForge

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Related Compounds

4-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide
CID 70727885
5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpiperidin-2-one
CID 70731819
5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid
CID 70710181
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one
CID 97132590
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97124395
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 97132146
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(2-pyrazin-2-ylethyl)piperidin-2-one
CID 70749750
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 70707382
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one
CID 97142380
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-2-one
CID 70731456
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97135465
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one
CID 97131675

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one (CID 97149212) is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one is COCCN1CCC(CN2C[C@](C)(Cc3ccc4c(c3)OCO4)CCC2=O)CC1.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one?
The InChIKey is OEZYDPKOFAQFGF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-23(14-19-3-4-20-21(13-19)29-17-28-20)8-5-22(26)25(16-23)15-18-6-9-24(10-7-18)11-12-27-2/h3-4,13,18H,5-12,14-17H2,1-2H3/t23-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one?
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one has a molecular weight of 402.54 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-methylpiperidin-2-one is sourced from PubChem (CID 97149212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).