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

C23H24BrNO5 — CID 7087750

IUPACcyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CCC2)[C@H](c2cc3c(cc2Br)OCO3)C1C(=O)OC1CCCC1
InChIInChI=1S/C23H24BrNO5/c1-12-20(23(27)30-13-5-2-3-6-13)21(22-16(25-12)7-4-8-17(22)26)14-9-18-19(10-15(14)24)29-11-28-18/h9-10,13,20-21H,2-8,11H2,1H3/t20?,21-/m1/s1
InChIKeyJLVOTMGKWZAASD-BPGUCPLFSA-N
MW474.35 g/mol
LogP4.84
Rot. Bonds3

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

cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7087750) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7087750
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Namecyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CCC2)[C@H](c2cc3c(cc2Br)OCO3)C1C(=O)OC1CCCC1
InChIInChI=1S/C23H24BrNO5/c1-12-20(23(27)30-13-5-2-3-6-13)21(22-16(25-12)7-4-8-17(22)26)14-9-18-19(10-15(14)24)29-11-28-18/h9-10,13,20-21H,2-8,11H2,1H3/t20?,21-/m1/s1
InChIKeyJLVOTMGKWZAASD-BPGUCPLFSA-N
XLogP4.84
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
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)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961476
cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6964572
cyclopentyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967157
cyclopentyl (4S)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6959888
cyclopentyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968206
cyclohexyl (4S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087939
2-methoxyethyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086126
[(2S)-oxolan-2-yl]methyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7564169
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
cyclopentyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087784

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 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) is cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CCC2)[C@H](c2cc3c(cc2Br)OCO3)C1C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is JLVOTMGKWZAASD-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-12-20(23(27)30-13-5-2-3-6-13)21(22-16(25-12)7-4-8-17(22)26)14-9-18-19(10-15(14)24)29-11-28-18/h9-10,13,20-21H,2-8,11H2,1H3/t20?,21-/m1/s1.
What are the key properties of cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 474.35 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7087750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).