(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one

C23H28N2O4 — CID 97142380

IUPAC(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one
SMILESCOc1nc(C)cc(C)c1CN1C[C@](C)(Cc2ccc3c(c2)OCO3)CCC1=O
InChIInChI=1S/C23H28N2O4/c1-15-9-16(2)24-22(27-4)18(15)12-25-13-23(3,8-7-21(25)26)11-17-5-6-19-20(10-17)29-14-28-19/h5-6,9-10H,7-8,11-14H2,1-4H3/t23-/m0/s1
InChIKeyTUQALKPHAHAIEM-QHCPKHFHSA-N
MW396.49 g/mol
LogP3.81
Rot. Bonds5

About (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one (PubChem CID 97142380) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one
PubChem CID97142380
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one
SMILESCOc1nc(C)cc(C)c1CN1C[C@](C)(Cc2ccc3c(c2)OCO3)CCC1=O
InChIInChI=1S/C23H28N2O4/c1-15-9-16(2)24-22(27-4)18(15)12-25-13-23(3,8-7-21(25)26)11-17-5-6-19-20(10-17)29-14-28-19/h5-6,9-10H,7-8,11-14H2,1-4H3/t23-/m0/s1
InChIKeyTUQALKPHAHAIEM-QHCPKHFHSA-N
XLogP3.81
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(5R)-1-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylpiperidin-2-one
CID 97137955
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one
CID 97137983
5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpiperidin-2-one
CID 70731819
(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
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-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-2-one
CID 70731456
5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid
CID 70710181
(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-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 70707382
4-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide
CID 70727885

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one (CID 97142380) is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one is COc1nc(C)cc(C)c1CN1C[C@](C)(Cc2ccc3c(c2)OCO3)CCC1=O.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one?
The InChIKey is TUQALKPHAHAIEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15-9-16(2)24-22(27-4)18(15)12-25-13-23(3,8-7-21(25)26)11-17-5-6-19-20(10-17)29-14-28-19/h5-6,9-10H,7-8,11-14H2,1-4H3/t23-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one?
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one has a molecular weight of 396.49 g/mol, XLogP of 3.81, 5 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-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one is sourced from PubChem (CID 97142380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).