[(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

C25H28BrNO6 — CID 7564169

IUPAC[(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
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cc3c(cc2Br)OCO3)C1C(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C25H28BrNO6/c1-13-21(24(29)31-11-14-5-4-6-30-14)22(15-7-19-20(8-16(15)26)33-12-32-19)23-17(27-13)9-25(2,3)10-18(23)28/h7-8,14,21-22H,4-6,9-12H2,1-3H3/t14-,21?,22+/m0/s1
InChIKeyBDTPQWRAGRYPIC-FIUWBSGRSA-N
MW518.40 g/mol
LogP4.72
Rot. Bonds4

About [(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

[(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 (PubChem CID 7564169) has the molecular formula C25H28BrNO6 and a molecular weight of 518.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID7564169
Molecular FormulaC25H28BrNO6
Molecular Weight518.40 g/mol
Exact Mass517.11
IUPAC Name[(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
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cc3c(cc2Br)OCO3)C1C(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C25H28BrNO6/c1-13-21(24(29)31-11-14-5-4-6-30-14)22(15-7-19-20(8-16(15)26)33-12-32-19)23-17(27-13)9-25(2,3)10-18(23)28/h7-8,14,21-22H,4-6,9-12H2,1-3H3/t14-,21?,22+/m0/s1
InChIKeyBDTPQWRAGRYPIC-FIUWBSGRSA-N
XLogP4.72
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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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
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
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7409497
[(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6960045
oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921318
[(2S)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6964666
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
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
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
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
[(2S)-oxolan-2-yl]methyl (4R)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7566171
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cc3c(cc2Br)OCO3)C1C(=O)OC[C@@H]1CCCO1.
What is the InChIKey of [(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?
The InChIKey is BDTPQWRAGRYPIC-FIUWBSGRSA-N. The full InChI is InChI=1S/C25H28BrNO6/c1-13-21(24(29)31-11-14-5-4-6-30-14)22(15-7-19-20(8-16(15)26)33-12-32-19)23-17(27-13)9-25(2,3)10-18(23)28/h7-8,14,21-22H,4-6,9-12H2,1-3H3/t14-,21?,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 518.40 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 7564169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).