cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H24ClNO5 — CID 2873856

IUPACcyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1
InChIInChI=1S/C25H24ClNO5/c1-13-21(25(30)32-15-5-2-3-6-15)22(23-18(27-13)7-4-8-19(23)28)17-12-31-20-10-9-14(26)11-16(20)24(17)29/h9-12,15,22,27H,2-8H2,1H3
InChIKeyZIMSMXOLLAPVIU-UHFFFAOYSA-N
MW453.92 g/mol
LogP4.90
Rot. Bonds3

About cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2873856) has the molecular formula C25H24ClNO5 and a molecular weight of 453.92 g/mol. Its IUPAC name is cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2873856
Molecular FormulaC25H24ClNO5
Molecular Weight453.92 g/mol
Exact Mass453.13
IUPAC Namecyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1
InChIInChI=1S/C25H24ClNO5/c1-13-21(25(30)32-15-5-2-3-6-15)22(23-18(27-13)7-4-8-19(23)28)17-12-31-20-10-9-14(26)11-16(20)24(17)29/h9-12,15,22,27H,2-8H2,1H3
InChIKeyZIMSMXOLLAPVIU-UHFFFAOYSA-N
XLogP4.90
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51518388
cyclohexyl 4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3751297
cyclopentyl (4R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158373
cyclohexyl (4R)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1349725
cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2916577
methyl 4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2949474
methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1307606
cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1083442
(4-methoxyphenyl)methyl (4R)-4-(6-chloro-4-oxochromen-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1351501
cyclopentyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1015704
cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367719
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084640

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2873856) is cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1.
What is the InChIKey of cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZIMSMXOLLAPVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO5/c1-13-21(25(30)32-15-5-2-3-6-15)22(23-18(27-13)7-4-8-19(23)28)17-12-31-20-10-9-14(26)11-16(20)24(17)29/h9-12,15,22,27H,2-8H2,1H3.
What are the key properties of cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 453.92 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2873856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).