propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate

C21H26N2O3 — CID 91032106

IUPACpropan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(COC)=C(C(=O)OC(C)C)C1c1ccccc1CC
InChIInChI=1S/C21H26N2O3/c1-7-15-10-8-9-11-16(15)18-19(21(24)26-13(2)3)17(12-25-6)23-14(4)20(18)22-5/h8-11,13,18,20H,7,12H2,1-4,6H3
InChIKeyIPDXHPOYFWJGKX-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.95
Rot. Bonds6

About propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate

propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 91032106) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
PubChem CID91032106
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namepropan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(COC)=C(C(=O)OC(C)C)C1c1ccccc1CC
InChIInChI=1S/C21H26N2O3/c1-7-15-10-8-9-11-16(15)18-19(21(24)26-13(2)3)17(12-25-6)23-14(4)20(18)22-5/h8-11,13,18,20H,7,12H2,1-4,6H3
InChIKeyIPDXHPOYFWJGKX-UHFFFAOYSA-N
XLogP3.95
TPSA52.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91278730
propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91162588
dipropan-2-yl (4S)-2-methyl-6-phenacyl-4-[2-(2,2,2-trifluoroethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57068783
methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90709090
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
3-O-methyl 5-O-propan-2-yl (4R)-2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7809389
(2R)-2-amino-N-[2-(methoxymethyl)phenyl]propanamide;hydrochloride
CID 119288747
propan-2-yl 4-(2-bromophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843337
3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154275750
4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91199399
propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844882
5-O-propan-2-yl 3-O-prop-2-enyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923810

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (CID 91032106) is propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is [C-]#[N+]C1C(C)=NC(COC)=C(C(=O)OC(C)C)C1c1ccccc1CC.
What is the InChIKey of propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is IPDXHPOYFWJGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-7-15-10-8-9-11-16(15)18-19(21(24)26-13(2)3)17(12-25-6)23-14(4)20(18)22-5/h8-11,13,18,20H,7,12H2,1-4,6H3.
What are the key properties of propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91032106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).