(4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid

C24H25NO5 — CID 177360993

IUPAC(4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid
SMILESCOc1ccccc1[C@H]1CC(=O)C2C(C1)NC(C)=C(C(=O)O)[C@H]2c1cccc(O)c1
InChIInChI=1S/C24H25NO5/c1-13-21(24(28)29)22(14-6-5-7-16(26)10-14)23-18(25-13)11-15(12-19(23)27)17-8-3-4-9-20(17)30-2/h3-10,15,18,22-23,25-26H,11-12H2,1-2H3,(H,28,29)/t15-,18?,22-,23?/m1/s1
InChIKeyJHKQVHZAWJLBPK-QGLKYUJRSA-N
MW407.47 g/mol
LogP3.58
Rot. Bonds4

About (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid

(4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid (PubChem CID 177360993) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name(4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid
PubChem CID177360993
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name(4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid
SMILESCOc1ccccc1[C@H]1CC(=O)C2C(C1)NC(C)=C(C(=O)O)[C@H]2c1cccc(O)c1
InChIInChI=1S/C24H25NO5/c1-13-21(24(28)29)22(14-6-5-7-16(26)10-14)23-18(25-13)11-15(12-19(23)27)17-8-3-4-9-20(17)30-2/h3-10,15,18,22-23,25-26H,11-12H2,1-2H3,(H,28,29)/t15-,18?,22-,23?/m1/s1
InChIKeyJHKQVHZAWJLBPK-QGLKYUJRSA-N
XLogP3.58
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid with MolForge

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Related Compounds

oxan-4-yl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-quinolin-5-yl-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate
CID 177361304
oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate
CID 177361221
methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
CID 73358168
8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489373
ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
CID 73374268
[(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361072
(1-methylazetidin-3-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360879
butyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489357
[4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360962
[(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360835
(2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489317
[(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489414

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid?
The IUPAC name of (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid (CID 177360993) is (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid?
The canonical SMILES for (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid is COc1ccccc1[C@H]1CC(=O)C2C(C1)NC(C)=C(C(=O)O)[C@H]2c1cccc(O)c1.
What is the InChIKey of (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid?
The InChIKey is JHKQVHZAWJLBPK-QGLKYUJRSA-N. The full InChI is InChI=1S/C24H25NO5/c1-13-21(24(28)29)22(14-6-5-7-16(26)10-14)23-18(25-13)11-15(12-19(23)27)17-8-3-4-9-20(17)30-2/h3-10,15,18,22-23,25-26H,11-12H2,1-2H3,(H,28,29)/t15-,18?,22-,23?/m1/s1.
What are the key properties of (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid?
(4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 177360993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).