6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C44H43N3O8S — CID 158805811

IUPAC6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1cc(C2c3cc(SC)ccc3NC(C(=O)O)C2C)ccc1O.COc1ccc(C2c3cc(C#N)ccc3NC(C(=O)O)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H22N2O4.C19H21NO4S/c1-30-18-8-4-16(5-9-18)22-20-13-15(14-26)3-12-21(20)27-24(25(28)29)23(22)17-6-10-19(31-2)11-7-17;1-10-17(11-4-7-15(21)16(8-11)24-2)13-9-12(25-3)5-6-14(13)20-18(10)19(22)23/h3-13,22-24,27H,1-2H3,(H,28,29);4-10,17-18,20-21H,1-3H3,(H,22,23)
InChIKeyIUBHFBJTNKQKPC-UHFFFAOYSA-N
MW773.91 g/mol
LogP8.14
Rot. Bonds9

About 6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 158805811) has the molecular formula C44H43N3O8S and a molecular weight of 773.91 g/mol. Its IUPAC name is 6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID158805811
Molecular FormulaC44H43N3O8S
Molecular Weight773.91 g/mol
Exact Mass773.28
IUPAC Name6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1cc(C2c3cc(SC)ccc3NC(C(=O)O)C2C)ccc1O.COc1ccc(C2c3cc(C#N)ccc3NC(C(=O)O)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H22N2O4.C19H21NO4S/c1-30-18-8-4-16(5-9-18)22-20-13-15(14-26)3-12-21(20)27-24(25(28)29)23(22)17-6-10-19(31-2)11-7-17;1-10-17(11-4-7-15(21)16(8-11)24-2)13-9-12(25-3)5-6-14(13)20-18(10)19(22)23/h3-13,22-24,27H,1-2H3,(H,28,29);4-10,17-18,20-21H,1-3H3,(H,22,23)
InChIKeyIUBHFBJTNKQKPC-UHFFFAOYSA-N
XLogP8.14
TPSA170.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.91
LogP ≤ 58.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 158805811) is 6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is COc1cc(C2c3cc(SC)ccc3NC(C(=O)O)C2C)ccc1O.COc1ccc(C2c3cc(C#N)ccc3NC(C(=O)O)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is IUBHFBJTNKQKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4.C19H21NO4S/c1-30-18-8-4-16(5-9-18)22-20-13-15(14-26)3-12-21(20)27-24(25(28)29)23(22)17-6-10-19(31-2)11-7-17;1-10-17(11-4-7-15(21)16(8-11)24-2)13-9-12(25-3)5-6-14(13)20-18(10)19(22)23/h3-13,22-24,27H,1-2H3,(H,28,29);4-10,17-18,20-21H,1-3H3,(H,22,23).
What are the key properties of 6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 773.91 g/mol, XLogP of 8.14, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-3,4-bis(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-methylsulfanyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 158805811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).