6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide

C22H22N4O3 — CID 131997416

IUPAC6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2C3COCC32)cc(C(CC#N)c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-24-22(28)19-10-14(21(27)26-20-16-11-29-12-17(16)20)9-18(25-19)15(7-8-23)13-5-3-2-4-6-13/h2-6,9-10,15-17,20H,7,11-12H2,1H3,(H,24,28)(H,26,27)
InChIKeyVNDFNWCIDFFJRA-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.86
Rot. Bonds6

About 6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide

6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide (PubChem CID 131997416) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide
PubChem CID131997416
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2C3COCC32)cc(C(CC#N)c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-24-22(28)19-10-14(21(27)26-20-16-11-29-12-17(16)20)9-18(25-19)15(7-8-23)13-5-3-2-4-6-13/h2-6,9-10,15-17,20H,7,11-12H2,1H3,(H,24,28)(H,26,27)
InChIKeyVNDFNWCIDFFJRA-UHFFFAOYSA-N
XLogP1.86
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(1R)-2-methoxy-1-phenylethyl]-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
CID 138571832
2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 131997330
6-[(R)-methoxy(phenyl)methyl]-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
CID 131996900
6-[(R)-hydroxy-(3-methylphenyl)methyl]-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
CID 131997410
6-[(1S)-2-methoxy-1-phenylethyl]-N-methyl-4-[2-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]pyridine-2-carboxamide
CID 159924854
4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide
CID 131997367
2-N,6-dimethyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide
CID 131997114
6-[(3-cyano-1H-indol-4-yl)methyl]-2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
CID 131997386
6-benzyl-2-N-methyl-4-N-(oxetan-3-yl)pyridine-2,4-dicarboxamide
CID 131988817
6-[(S)-hydroxy-(3-methylphenyl)methyl]-N-methyl-4-[2-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]pyridine-2-carboxamide
CID 160596063
4-N-(3-azabicyclo[3.1.0]hexan-6-yl)-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide
CID 131997123
6-[(S)-hydroxy-(2-methoxyphenyl)methyl]-N-methyl-4-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]pyridine-2-carboxamide;6-[(R)-hydroxy-(2-methoxyphenyl)methyl]-N-methyl-4-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]pyridine-2-carboxamide
CID 159668783

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide?
The IUPAC name of 6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide (CID 131997416) is 6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide.
What is the SMILES notation for 6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide?
The canonical SMILES for 6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide is CNC(=O)c1cc(C(=O)NC2C3COCC32)cc(C(CC#N)c2ccccc2)n1.
What is the InChIKey of 6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide?
The InChIKey is VNDFNWCIDFFJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-24-22(28)19-10-14(21(27)26-20-16-11-29-12-17(16)20)9-18(25-19)15(7-8-23)13-5-3-2-4-6-13/h2-6,9-10,15-17,20H,7,11-12H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide?
6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide has a molecular weight of 390.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide is sourced from PubChem (CID 131997416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).