2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid

C22H27NO6 — CID 91248248

IUPAC2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)=C(C)N=C3CC(C)(C)CC(=O)C32)c(OC)c1OC
InChIInChI=1S/C22H27NO6/c1-11-16(21(25)26)17(18-13(23-11)9-22(2,3)10-14(18)24)12-7-8-15(27-4)20(29-6)19(12)28-5/h7-8,17-18H,9-10H2,1-6H3,(H,25,26)
InChIKeySCNGOFANXPAONE-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.61
Rot. Bonds5

About 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid

2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 91248248) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID91248248
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)=C(C)N=C3CC(C)(C)CC(=O)C32)c(OC)c1OC
InChIInChI=1S/C22H27NO6/c1-11-16(21(25)26)17(18-13(23-11)9-22(2,3)10-14(18)24)12-7-8-15(27-4)20(29-6)19(12)28-5/h7-8,17-18H,9-10H2,1-6H3,(H,25,26)
InChIKeySCNGOFANXPAONE-UHFFFAOYSA-N
XLogP3.61
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90744280
(9R)-9-(2,3-dimethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7313199
4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid
CID 91310816
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
ethyl (4R,4aR)-4-[4-methoxy-3-(methoxymethyl)phenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321599
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321567
propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085979
ethyl (4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7168510
cyclopentyl (4R,4aS)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6962759
(4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 6970655
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid (CID 91248248) is 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid is COc1ccc(C2C(C(=O)O)=C(C)N=C3CC(C)(C)CC(=O)C32)c(OC)c1OC.
What is the InChIKey of 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is SCNGOFANXPAONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-11-16(21(25)26)17(18-13(23-11)9-22(2,3)10-14(18)24)12-7-8-15(27-4)20(29-6)19(12)28-5/h7-8,17-18H,9-10H2,1-6H3,(H,25,26).
What are the key properties of 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid?
2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 91248248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).