3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid

C37H40N4O3S — CID 11512861

IUPAC3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCC(C)CC4)ccc3n2)s1
InChIInChI=1S/C37H40N4O3S/c1-22-15-17-40(18-16-22)33(42)21-41-32-20-28(37(43)44)9-12-29(32)34(25-7-5-4-6-8-25)35(41)27-11-13-30-26(19-27)10-14-31(39-30)36-23(2)38-24(3)45-36/h9-14,19-20,22,25H,4-8,15-18,21H2,1-3H3,(H,43,44)
InChIKeyFOINMCNJUSGZJW-UHFFFAOYSA-N
MW620.82 g/mol
LogP8.60
Rot. Bonds6

About 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 11512861) has the molecular formula C37H40N4O3S and a molecular weight of 620.82 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
PubChem CID11512861
Molecular FormulaC37H40N4O3S
Molecular Weight620.82 g/mol
Exact Mass620.28
IUPAC Name3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCC(C)CC4)ccc3n2)s1
InChIInChI=1S/C37H40N4O3S/c1-22-15-17-40(18-16-22)33(42)21-41-32-20-28(37(43)44)9-12-29(32)34(25-7-5-4-6-8-25)35(41)27-11-13-30-26(19-27)10-14-31(39-30)36-23(2)38-24(3)45-36/h9-14,19-20,22,25H,4-8,15-18,21H2,1-3H3,(H,43,44)
InChIKeyFOINMCNJUSGZJW-UHFFFAOYSA-N
XLogP8.60
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid (CID 11512861) is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCC(C)CC4)ccc3n2)s1.
What is the InChIKey of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is FOINMCNJUSGZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3S/c1-22-15-17-40(18-16-22)33(42)21-41-32-20-28(37(43)44)9-12-29(32)34(25-7-5-4-6-8-25)35(41)27-11-13-30-26(19-27)10-14-31(39-30)36-23(2)38-24(3)45-36/h9-14,19-20,22,25H,4-8,15-18,21H2,1-3H3,(H,43,44).
What are the key properties of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 620.82 g/mol, XLogP of 8.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 11512861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).