cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C24H27Cl2NO3 — CID 7086396

IUPACcyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(Cl)cc2Cl)C1C(=O)OC1CCCC1
InChIInChI=1S/C24H27Cl2NO3/c1-13-20(23(29)30-15-6-4-5-7-15)21(16-9-8-14(25)10-17(16)26)22-18(27-13)11-24(2,3)12-19(22)28/h8-10,15,20-21H,4-7,11-12H2,1-3H3/t20?,21-/m1/s1
InChIKeyIAHBJAXZDWRUCK-BPGUCPLFSA-N
MW448.39 g/mol
LogP6.30
Rot. Bonds3

About cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7086396) has the molecular formula C24H27Cl2NO3 and a molecular weight of 448.39 g/mol. Its IUPAC name is cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7086396
Molecular FormulaC24H27Cl2NO3
Molecular Weight448.39 g/mol
Exact Mass447.14
IUPAC Namecyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(Cl)cc2Cl)C1C(=O)OC1CCCC1
InChIInChI=1S/C24H27Cl2NO3/c1-13-20(23(29)30-15-6-4-5-7-15)21(16-9-8-14(25)10-17(16)26)22-18(27-13)11-24(2,3)12-19(22)28/h8-10,15,20-21H,4-7,11-12H2,1-3H3/t20?,21-/m1/s1
InChIKeyIAHBJAXZDWRUCK-BPGUCPLFSA-N
XLogP6.30
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

cyclopentyl (4S)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966934
cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961386
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961432
cyclopentyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967975
cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086457
cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7073440
cyclopentyl (4R)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966933
(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 7066001
cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961476
methyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089245
benzyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961336
cyclohexyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103160

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7086396) is cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(Cl)cc2Cl)C1C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is IAHBJAXZDWRUCK-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H27Cl2NO3/c1-13-20(23(29)30-15-6-4-5-7-15)21(16-9-8-14(25)10-17(16)26)22-18(27-13)11-24(2,3)12-19(22)28/h8-10,15,20-21H,4-7,11-12H2,1-3H3/t20?,21-/m1/s1.
What are the key properties of cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 448.39 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7086396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).