dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

C22H25NO4 — CID 102452861

IUPACdimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C)nc([C@H](C)c3ccccc3)c(C)c2C1
InChIInChI=1S/C22H25NO4/c1-13(16-9-7-6-8-10-16)19-14(2)17-11-22(20(24)26-4,21(25)27-5)12-18(17)15(3)23-19/h6-10,13H,11-12H2,1-5H3/t13-/m1/s1
InChIKeyBMUNPGBJJSJCMM-CYBMUJFWSA-N
MW367.45 g/mol
LogP3.28
Rot. Bonds4

About dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate

dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 102452861) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID102452861
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namedimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C)nc([C@H](C)c3ccccc3)c(C)c2C1
InChIInChI=1S/C22H25NO4/c1-13(16-9-7-6-8-10-16)19-14(2)17-11-22(20(24)26-4,21(25)27-5)12-18(17)15(3)23-19/h6-10,13H,11-12H2,1-5H3/t13-/m1/s1
InChIKeyBMUNPGBJJSJCMM-CYBMUJFWSA-N
XLogP3.28
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1,4-dimethyl-3-(4-methylbenzoyl)-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 177499205
dimethyl (2R,6R)-2,6-dimethyl-1-(1-phenylethoxy)piperidine-2,6-dicarboxylate
CID 101274504
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10615591
dimethyl 1-methyl-3-phenylimino-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate
CID 101357266
methyl 1,4-dimethyl-3-morpholin-4-yl-6-phenyl-5,7-dihydrocyclopenta[c]pyridine-6-carboxylate
CID 132601950
dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11392540
dimethyl 3-[(R)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101107147
dimethyl 8-[(1S)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-1,5-dicarboxylate
CID 101492863
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
dimethyl 2-(2,6-dimethylphenyl)-1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 101351000
dimethyl 5-hydroxy-4,6-dimethyl-1,3-dihydroindene-2,2-dicarboxylate
CID 134929299
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate (CID 102452861) is dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(C)nc([C@H](C)c3ccccc3)c(C)c2C1.
What is the InChIKey of dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is BMUNPGBJJSJCMM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25NO4/c1-13(16-9-7-6-8-10-16)19-14(2)17-11-22(20(24)26-4,21(25)27-5)12-18(17)15(3)23-19/h6-10,13H,11-12H2,1-5H3/t13-/m1/s1.
What are the key properties of dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate?
dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dimethyl-3-[(1R)-1-phenylethyl]-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 102452861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).