cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H28N2O3 — CID 1113489

IUPACcyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C27H28N2O3/c1-17-24(27(31)32-21-9-5-6-10-21)25(19-11-13-28-14-12-19)26-22(29-17)15-20(16-23(26)30)18-7-3-2-4-8-18/h2-4,7-8,11-14,20-21,25,29H,5-6,9-10,15-16H2,1H3/t20-,25-/m0/s1
InChIKeyDJKAJCJVJPXYLX-CPJSRVTESA-N
MW428.53 g/mol
LogP4.93
Rot. Bonds4

About cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1113489) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1113489
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namecyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C27H28N2O3/c1-17-24(27(31)32-21-9-5-6-10-21)25(19-11-13-28-14-12-19)26-22(29-17)15-20(16-23(26)30)18-7-3-2-4-8-18/h2-4,7-8,11-14,20-21,25,29H,5-6,9-10,15-16H2,1H3/t20-,25-/m0/s1
InChIKeyDJKAJCJVJPXYLX-CPJSRVTESA-N
XLogP4.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360219
cyclopentyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864436
cyclohexyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863207
methyl 2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847626
cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51403190
cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037378
cyclopentyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117569
cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360375
cyclohexyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1127395
cyclohexyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3112826
cyclohexyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3113103
cyclopentyl 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864901

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1113489) is cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1.
What is the InChIKey of cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is DJKAJCJVJPXYLX-CPJSRVTESA-N. The full InChI is InChI=1S/C27H28N2O3/c1-17-24(27(31)32-21-9-5-6-10-21)25(19-11-13-28-14-12-19)26-22(29-17)15-20(16-23(26)30)18-7-3-2-4-8-18/h2-4,7-8,11-14,20-21,25,29H,5-6,9-10,15-16H2,1H3/t20-,25-/m0/s1.
What are the key properties of cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1113489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).