3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

C22H27NO6 — CID 7226093

IUPAC3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1C(=O)OCc1ccc(C(C)C)cc1
InChIInChI=1S/C22H27NO6/c1-12(2)16-9-7-15(8-10-16)11-29-22(26)19-17(20(24)27-5)13(3)23-14(4)18(19)21(25)28-6/h7-10,12,17,19H,11H2,1-6H3/t17?,19-/m0/s1
InChIKeyDAOGMSSHUJPFFB-NNBQYGFHSA-N
MW401.46 g/mol
LogP3.18
Rot. Bonds6

About 3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 7226093) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID7226093
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1C(=O)OCc1ccc(C(C)C)cc1
InChIInChI=1S/C22H27NO6/c1-12(2)16-9-7-15(8-10-16)11-29-22(26)19-17(20(24)27-5)13(3)23-14(4)18(19)21(25)28-6/h7-10,12,17,19H,11H2,1-6H3/t17?,19-/m0/s1
InChIKeyDAOGMSSHUJPFFB-NNBQYGFHSA-N
XLogP3.18
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7587158
4-O-[2-(4-methoxyphenoxy)ethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7586940
(4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate
CID 6936356
4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226079
4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226032
3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226083
benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6981498
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
5-O-ethyl 3-O-methyl 4-ethyl-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54497590
dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78460235
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226047

Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (CID 7226093) is 3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1C(=O)OCc1ccc(C(C)C)cc1.
What is the InChIKey of 3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is DAOGMSSHUJPFFB-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H27NO6/c1-12(2)16-9-7-15(8-10-16)11-29-22(26)19-17(20(24)27-5)13(3)23-14(4)18(19)21(25)28-6/h7-10,12,17,19H,11H2,1-6H3/t17?,19-/m0/s1.
What are the key properties of 3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 7226093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).