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

C29H27Cl2NO5 — CID 98120656

IUPACcyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1
InChIInChI=1S/C29H27Cl2NO5/c1-15-26(29(34)37-19-4-2-3-5-19)27(20-12-24-25(13-21(20)31)36-14-35-24)28-22(32-15)10-17(11-23(28)33)16-6-8-18(30)9-7-16/h6-9,12-13,17,19,27,32H,2-5,10-11,14H2,1H3/t17-,27+/m1/s1
InChIKeyVJUKUZJRVPGNJL-CRYYWNKWSA-N
MW540.44 g/mol
LogP6.57
Rot. Bonds4

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

cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98120656) has the molecular formula C29H27Cl2NO5 and a molecular weight of 540.44 g/mol. Its IUPAC name is cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID98120656
Molecular FormulaC29H27Cl2NO5
Molecular Weight540.44 g/mol
Exact Mass539.13
IUPAC Namecyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1
InChIInChI=1S/C29H27Cl2NO5/c1-15-26(29(34)37-19-4-2-3-5-19)27(20-12-24-25(13-21(20)31)36-14-35-24)28-22(32-15)10-17(11-23(28)33)16-6-8-18(30)9-7-16/h6-9,12-13,17,19,27,32H,2-5,10-11,14H2,1H3/t17-,27+/m1/s1
InChIKeyVJUKUZJRVPGNJL-CRYYWNKWSA-N
XLogP6.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

cyclohexyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 92907458
cyclopentyl 7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863673
cyclopentyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123344
cyclopentyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864436
methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863642
cyclopentyl 4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863953
2-methoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3131428
ethyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1002699
cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51389462
cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120859
cyclohexyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3113103
2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864217

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98120656) is cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1.
What is the InChIKey of cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is VJUKUZJRVPGNJL-CRYYWNKWSA-N. The full InChI is InChI=1S/C29H27Cl2NO5/c1-15-26(29(34)37-19-4-2-3-5-19)27(20-12-24-25(13-21(20)31)36-14-35-24)28-22(32-15)10-17(11-23(28)33)16-6-8-18(30)9-7-16/h6-9,12-13,17,19,27,32H,2-5,10-11,14H2,1H3/t17-,27+/m1/s1.
What are the key properties of cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 540.44 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (4R,7R)-4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98120656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).