cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C24H28ClNO3 — CID 3105890

IUPACcyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C24H28ClNO3/c1-14-20(23(28)29-17-9-4-5-10-17)21(15-7-6-8-16(25)11-15)22-18(26-14)12-24(2,3)13-19(22)27/h6-8,11,17,21,26H,4-5,9-10,12-13H2,1-3H3
InChIKeyUGMVPJVUDRWHQJ-UHFFFAOYSA-N
MW413.95 g/mol
LogP5.43
Rot. Bonds3

About cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3105890) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3105890
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Namecyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C24H28ClNO3/c1-14-20(23(28)29-17-9-4-5-10-17)21(15-7-6-8-16(25)11-15)22-18(26-14)12-24(2,3)13-19(22)27/h6-8,11,17,21,26H,4-5,9-10,12-13H2,1-3H3
InChIKeyUGMVPJVUDRWHQJ-UHFFFAOYSA-N
XLogP5.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

cyclopentyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049450
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1354002
cyclopentyl 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846967
cycloheptyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3887647
cyclohexyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103160
cyclopentyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848542
prop-2-enyl (4R)-4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989631
cyclopentyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099665
cyclopentyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2855886
cyclohexyl (4R)-2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1113452
2-ethoxyethyl (4R)-4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989347
cyclopentyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872981

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3105890) is cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)C(c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is UGMVPJVUDRWHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO3/c1-14-20(23(28)29-17-9-4-5-10-17)21(15-7-6-8-16(25)11-15)22-18(26-14)12-24(2,3)13-19(22)27/h6-8,11,17,21,26H,4-5,9-10,12-13H2,1-3H3.
What are the key properties of cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 413.95 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3105890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).