1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide

C23H22N2O5 — CID 172670823

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide
SMILESCc1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1C(=O)NCC(O)c1ccccc1
InChIInChI=1S/C23H22N2O5/c1-15-9-10-25(13-16-7-8-19-20(11-16)30-14-29-19)23(28)21(15)22(27)24-12-18(26)17-5-3-2-4-6-17/h2-11,18,26H,12-14H2,1H3,(H,24,27)
InChIKeyVYYROGQPAOOHGR-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.40
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide (PubChem CID 172670823) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide
PubChem CID172670823
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide
SMILESCc1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1C(=O)NCC(O)c1ccccc1
InChIInChI=1S/C23H22N2O5/c1-15-9-10-25(13-16-7-8-19-20(11-16)30-14-29-19)23(28)21(15)22(27)24-12-18(26)17-5-3-2-4-6-17/h2-11,18,26H,12-14H2,1H3,(H,24,27)
InChIKeyVYYROGQPAOOHGR-UHFFFAOYSA-N
XLogP2.40
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172663231
1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[3-(2-methyl-6-oxo-1-pyridinyl)propyl]-2-oxopyridine-3-carboxamide
CID 172662261
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172669827
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172666726
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide
CID 29130639
1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N,4-dimethyl-2-oxopyridine-3-carboxamide
CID 172655358
2-[1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxopyridine-3-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
CID 172657758
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
CID 6459444
1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide
CID 24711856
1-(1,3-benzodioxol-5-ylmethyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,4-dimethyl-2-oxopyridine-3-carboxamide
CID 172664857
1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 172659064
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide (CID 172670823) is 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide is Cc1ccn(Cc2ccc3c(c2)OCO3)c(=O)c1C(=O)NCC(O)c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is VYYROGQPAOOHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-15-9-10-25(13-16-7-8-19-20(11-16)30-14-29-19)23(28)21(15)22(27)24-12-18(26)17-5-3-2-4-6-17/h2-11,18,26H,12-14H2,1H3,(H,24,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 172670823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).