3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

C30H31NO4 — CID 100918509

IUPAC3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C2CCCC2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C30H31NO4/c1-3-34-29(32)26-21(2)31-28(24-16-10-11-17-24)27(25(26)19-18-22-12-6-4-7-13-22)30(33)35-20-23-14-8-5-9-15-23/h4-9,12-15,24-25,31H,3,10-11,16-17,20H2,1-2H3/t25-/m0/s1
InChIKeyGLFDKORLOKZWPL-VWLOTQADSA-N
MW469.58 g/mol
LogP5.28
Rot. Bonds6

About 3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 100918509) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID100918509
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C2CCCC2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1
InChIInChI=1S/C30H31NO4/c1-3-34-29(32)26-21(2)31-28(24-16-10-11-17-24)27(25(26)19-18-22-12-6-4-7-13-22)30(33)35-20-23-14-8-5-9-15-23/h4-9,12-15,24-25,31H,3,10-11,16-17,20H2,1-2H3/t25-/m0/s1
InChIKeyGLFDKORLOKZWPL-VWLOTQADSA-N
XLogP5.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 5-O-ethyl 2-cyclohexyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11799044
3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10648294
diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101024758
3-O-ethyl 5-O-[(4-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10743704
5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10575245
5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169451231
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl 4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4094511
3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 1-(ethoxymethyl)-2-methyl-6-phenyl-4-(2-phenylethynyl)-4H-pyridine-3,5-dicarboxylate
CID 10746195
benzyl (4R)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160941
ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate
CID 11185554

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 100918509) is 3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C2CCCC2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1.
What is the InChIKey of 3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GLFDKORLOKZWPL-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31NO4/c1-3-34-29(32)26-21(2)31-28(24-16-10-11-17-24)27(25(26)19-18-22-12-6-4-7-13-22)30(33)35-20-23-14-8-5-9-15-23/h4-9,12-15,24-25,31H,3,10-11,16-17,20H2,1-2H3/t25-/m0/s1.
What are the key properties of 3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 469.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 5-O-ethyl (4S)-2-cyclopentyl-6-methyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 100918509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).