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

C27H26BrNO5 — CID 6967247

IUPACbenzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cc3c(cc2Br)OCO3)C1C(=O)OCc1ccccc1
InChIInChI=1S/C27H26BrNO5/c1-15-23(26(31)32-13-16-7-5-4-6-8-16)24(17-9-21-22(10-18(17)28)34-14-33-21)25-19(29-15)11-27(2,3)12-20(25)30/h4-10,23-24H,11-14H2,1-3H3/t23?,24-/m1/s1
InChIKeyNWLOMXYCXICHCM-XMMISQBUSA-N
MW524.41 g/mol
LogP5.74
Rot. Bonds4

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

benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6967247) has the molecular formula C27H26BrNO5 and a molecular weight of 524.41 g/mol. Its IUPAC name is benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID6967247
Molecular FormulaC27H26BrNO5
Molecular Weight524.41 g/mol
Exact Mass523.10
IUPAC Namebenzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cc3c(cc2Br)OCO3)C1C(=O)OCc1ccccc1
InChIInChI=1S/C27H26BrNO5/c1-15-23(26(31)32-13-16-7-5-4-6-8-16)24(17-9-21-22(10-18(17)28)34-14-33-21)25-19(29-15)11-27(2,3)12-20(25)30/h4-10,23-24H,11-14H2,1-3H3/t23?,24-/m1/s1
InChIKeyNWLOMXYCXICHCM-XMMISQBUSA-N
XLogP5.74
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.41
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961336
ethyl (4R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085842
benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 134716085
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
benzyl (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967245
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
butyl (4R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086075
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
ethyl (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6970993
methyl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966837

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 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) is benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cc3c(cc2Br)OCO3)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NWLOMXYCXICHCM-XMMISQBUSA-N. The full InChI is InChI=1S/C27H26BrNO5/c1-15-23(26(31)32-13-16-7-5-4-6-8-16)24(17-9-21-22(10-18(17)28)34-14-33-21)25-19(29-15)11-27(2,3)12-20(25)30/h4-10,23-24H,11-14H2,1-3H3/t23?,24-/m1/s1.
What are the key properties of benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 524.41 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6967247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).