5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C22H23N3O4 — CID 97142426

IUPAC5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@](C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H23N3O4/c1-14-17(9-16(11-23)20(26)24-14)21(27)25-7-3-6-22(2,12-25)10-15-4-5-18-19(8-15)29-13-28-18/h4-5,8-9H,3,6-7,10,12-13H2,1-2H3,(H,24,26)/t22-/m1/s1
InChIKeyOFMPWQQVNZXOCJ-JOCHJYFZSA-N
MW393.44 g/mol
LogP2.77
Rot. Bonds3

About 5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 97142426) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID97142426
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@](C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H23N3O4/c1-14-17(9-16(11-23)20(26)24-14)21(27)25-7-3-6-22(2,12-25)10-15-4-5-18-19(8-15)29-13-28-18/h4-5,8-9H,3,6-7,10,12-13H2,1-2H3,(H,24,26)/t22-/m1/s1
InChIKeyOFMPWQQVNZXOCJ-JOCHJYFZSA-N
XLogP2.77
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one
CID 72858795
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 97152634
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 97268263
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 97285128
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 97280305
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72842923
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 72877054
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 97142426) is 5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@](C)(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is OFMPWQQVNZXOCJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-17(9-16(11-23)20(26)24-14)21(27)25-7-3-6-22(2,12-25)10-15-4-5-18-19(8-15)29-13-28-18/h4-5,8-9H,3,6-7,10,12-13H2,1-2H3,(H,24,26)/t22-/m1/s1.
What are the key properties of 5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 393.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 97142426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).