4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid

C20H20BrNO5 — CID 91310816

IUPAC4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cc3c(cc2Br)OCO3)C2C(=O)CC(C)(C)CC2=N1
InChIInChI=1S/C20H20BrNO5/c1-9-16(19(24)25)17(10-4-14-15(5-11(10)21)27-8-26-14)18-12(22-9)6-20(2,3)7-13(18)23/h4-5,17-18H,6-8H2,1-3H3,(H,24,25)
InChIKeySBTCCTUJXWKSEO-UHFFFAOYSA-N
MW434.29 g/mol
LogP4.08
Rot. Bonds2

About 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid

4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 91310816) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID91310816
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cc3c(cc2Br)OCO3)C2C(=O)CC(C)(C)CC2=N1
InChIInChI=1S/C20H20BrNO5/c1-9-16(19(24)25)17(10-4-14-15(5-11(10)21)27-8-26-14)18-12(22-9)6-20(2,3)7-13(18)23/h4-5,17-18H,6-8H2,1-3H3,(H,24,25)
InChIKeySBTCCTUJXWKSEO-UHFFFAOYSA-N
XLogP4.08
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid
CID 91248248
prop-2-enyl (4R,4aR)-4-(2-bromo-4,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7012983
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
methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90744280
(4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 6970655
[(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
cyclopentyl (4R,4aS)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6962759
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 91897951
2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)phenoxy]acetate
CID 74712820
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6961422

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid (CID 91310816) is 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid is CC1=C(C(=O)O)C(c2cc3c(cc2Br)OCO3)C2C(=O)CC(C)(C)CC2=N1.
What is the InChIKey of 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is SBTCCTUJXWKSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-9-16(19(24)25)17(10-4-14-15(5-11(10)21)27-8-26-14)18-12(22-9)6-20(2,3)7-13(18)23/h4-5,17-18H,6-8H2,1-3H3,(H,24,25).
What are the key properties of 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid?
4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 434.29 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 91310816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).