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

C29H28BrNO5 — CID 6969100

IUPACcyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2cc3c(cc2Br)OCO3)C1C(=O)OC1CCCC1
InChIInChI=1S/C29H28BrNO5/c1-16-26(29(33)36-19-9-5-6-10-19)27(20-13-24-25(14-21(20)30)35-15-34-24)28-22(31-16)11-18(12-23(28)32)17-7-3-2-4-8-17/h2-4,7-8,13-14,18-19,26-27H,5-6,9-12,15H2,1H3/t18-,26?,27+/m1/s1
InChIKeyQCZAKPABQISXSG-IGGLETQBSA-N
MW550.45 g/mol
LogP6.24
Rot. Bonds4

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

cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6969100) has the molecular formula C29H28BrNO5 and a molecular weight of 550.45 g/mol. Its IUPAC name is cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6969100
Molecular FormulaC29H28BrNO5
Molecular Weight550.45 g/mol
Exact Mass549.12
IUPAC Namecyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2cc3c(cc2Br)OCO3)C1C(=O)OC1CCCC1
InChIInChI=1S/C29H28BrNO5/c1-16-26(29(33)36-19-9-5-6-10-19)27(20-13-24-25(14-21(20)30)35-15-34-24)28-22(31-16)11-18(12-23(28)32)17-7-3-2-4-8-17/h2-4,7-8,13-14,18-19,26-27H,5-6,9-12,15H2,1H3/t18-,26?,27+/m1/s1
InChIKeyQCZAKPABQISXSG-IGGLETQBSA-N
XLogP6.24
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

cyclohexyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7230192
cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969446
cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090377
cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087750
cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968213
cyclopentyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968234
cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966555
cyclohexyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7869965
cyclohexyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088915
cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969449
cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089641
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967247

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6969100) is cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2cc3c(cc2Br)OCO3)C1C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is QCZAKPABQISXSG-IGGLETQBSA-N. The full InChI is InChI=1S/C29H28BrNO5/c1-16-26(29(33)36-19-9-5-6-10-19)27(20-13-24-25(14-21(20)30)35-15-34-24)28-22(31-16)11-18(12-23(28)32)17-7-3-2-4-8-17/h2-4,7-8,13-14,18-19,26-27H,5-6,9-12,15H2,1H3/t18-,26?,27+/m1/s1.
What are the key properties of cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 550.45 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6969100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).