3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide

C25H25N3O3 — CID 91144473

IUPAC3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide
SMILES[C-]#[N+]C1C(C)=NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccccc1OCC=C
InChIInChI=1S/C25H25N3O3/c1-6-15-31-20-13-9-7-11-18(20)23-22(16(2)27-17(3)24(23)26-4)25(29)28-19-12-8-10-14-21(19)30-5/h6-14,23-24H,1,15H2,2-3,5H3,(H,28,29)
InChIKeyWYFCTBJUMMRIQX-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.02
Rot. Bonds7

About 3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide

3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide (PubChem CID 91144473) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide
PubChem CID91144473
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide
SMILES[C-]#[N+]C1C(C)=NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccccc1OCC=C
InChIInChI=1S/C25H25N3O3/c1-6-15-31-20-13-9-7-11-18(20)23-22(16(2)27-17(3)24(23)26-4)25(29)28-19-12-8-10-14-21(19)30-5/h6-14,23-24H,1,15H2,2-3,5H3,(H,28,29)
InChIKeyWYFCTBJUMMRIQX-UHFFFAOYSA-N
XLogP5.02
TPSA64.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135476898
4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91126777
4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91199399
N-(2-methoxyphenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide
CID 109247975
2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91283570
4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
CID 91066592
(7R)-N-(2,5-dimethoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135880374
5-methyl-N-(2-methylphenyl)-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2979899
3-iodo-4-methyl-N-(2-prop-2-enoxyphenyl)benzamide
CID 17097969
3-methyl-N-(2-prop-2-enoxyphenyl)-1,2-oxazole-5-carboxamide
CID 43911392
(4R)-4-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7910097
2-(propan-2-ylamino)-N-(2-prop-2-enoxyphenyl)acetamide
CID 54817694

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide (CID 91144473) is 3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide is [C-]#[N+]C1C(C)=NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccccc1OCC=C.
What is the InChIKey of 3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide?
The InChIKey is WYFCTBJUMMRIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-6-15-31-20-13-9-7-11-18(20)23-22(16(2)27-17(3)24(23)26-4)25(29)28-19-12-8-10-14-21(19)30-5/h6-14,23-24H,1,15H2,2-3,5H3,(H,28,29).
What are the key properties of 3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide?
3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 91144473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).