5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate

C26H26ClNO4 — CID 54462092

IUPAC5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C([C@@H]2C[C@H]2c2ccccc2)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1
InChIInChI=1S/C26H26ClNO4/c1-4-32-26(30)23-22(17-11-8-12-18(27)13-17)21(25(29)31-3)15(2)28-24(23)20-14-19(20)16-9-6-5-7-10-16/h5-13,19-22H,4,14H2,1-3H3/t19-,20+,21?,22?/m0/s1
InChIKeyXCHWAGOSPRRDMS-QINBWVTOSA-N
MW451.95 g/mol
LogP5.31
Rot. Bonds6

About 5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54462092) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54462092
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C([C@@H]2C[C@H]2c2ccccc2)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1
InChIInChI=1S/C26H26ClNO4/c1-4-32-26(30)23-22(17-11-8-12-18(27)13-17)21(25(29)31-3)15(2)28-24(23)20-14-19(20)16-9-6-5-7-10-16/h5-13,19-22H,4,14H2,1-3H3/t19-,20+,21?,22?/m0/s1
InChIKeyXCHWAGOSPRRDMS-QINBWVTOSA-N
XLogP5.31
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11898158
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
ethyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089370
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
5-O-ethyl 3-O-methyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54092006
ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
CID 7736585
ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968188
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
5-O-ethyl 3-O-methyl 6-(3-ethoxy-3-phenylpropyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54271383
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089952

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54462092) is 5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C([C@@H]2C[C@H]2c2ccccc2)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XCHWAGOSPRRDMS-QINBWVTOSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-4-32-26(30)23-22(17-11-8-12-18(27)13-17)21(25(29)31-3)15(2)28-24(23)20-14-19(20)16-9-6-5-7-10-16/h5-13,19-22H,4,14H2,1-3H3/t19-,20+,21?,22?/m0/s1.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 451.95 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(3-chlorophenyl)-2-methyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54462092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).