cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H28BrNO5 — CID 981209

IUPACcyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H28BrNO5/c1-13-21(24(29)32-14-6-4-5-7-14)22(15-8-19-20(9-16(15)26)31-12-30-19)23-17(27-13)10-25(2,3)11-18(23)28/h8-9,14,22,27H,4-7,10-12H2,1-3H3/t22-/m0/s1
InChIKeyHATUPGGIOHBDPV-QFIPXVFZSA-N
MW502.41 g/mol
LogP5.27
Rot. Bonds3

About cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 981209) has the molecular formula C25H28BrNO5 and a molecular weight of 502.41 g/mol. Its IUPAC name is cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID981209
Molecular FormulaC25H28BrNO5
Molecular Weight502.41 g/mol
Exact Mass501.12
IUPAC Namecyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H28BrNO5/c1-13-21(24(29)32-14-6-4-5-7-14)22(15-8-19-20(9-16(15)26)31-12-30-19)23-17(27-13)10-25(2,3)11-18(23)28/h8-9,14,22,27H,4-7,10-12H2,1-3H3/t22-/m0/s1
InChIKeyHATUPGGIOHBDPV-QFIPXVFZSA-N
XLogP5.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

cyclopentyl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099624
cyclopentyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103332
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103056
cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103235
cycloheptyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099485
cyclopentyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099665
cyclohexyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103160
cyclopentyl (4R)-4-(4-acetyloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049346
cycloheptyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3887647
(4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996866
cyclopentyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981411
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1354002

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 981209) is cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HATUPGGIOHBDPV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28BrNO5/c1-13-21(24(29)32-14-6-4-5-7-14)22(15-8-19-20(9-16(15)26)31-12-30-19)23-17(27-13)10-25(2,3)11-18(23)28/h8-9,14,22,27H,4-7,10-12H2,1-3H3/t22-/m0/s1.
What are the key properties of cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 502.41 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 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)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 981209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).