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

C34H34N4O4S — CID 69360012

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

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid (PubChem CID 69360012) has the molecular formula C34H34N4O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid
• PubChem CID: 69360012
• Molecular Formula: C34H34N4O4S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.23
• IUPAC Name: 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid
• SMILES: Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4C(=O)N4CCOCC4)ccc3n2)s1
• InChI: InChI=1S/C34H34N4O4S/c1-20-32(43-21(2)35-20)28-13-9-23-18-24(10-12-27(23)36-28)31-30(22-6-4-3-5-7-22)26-11-8-25(33(39)40)19-29(26)38(31)34(41)37-14-16-42-17-15-37/h8-13,18-19,22H,3-7,14-17H2,1-2H3,(H,39,40)
• InChIKey: RSTMVZDKYVTVPP-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(morpholine-4-carbonyl)indole-6-carboxylic acid?

The IUPAC name of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid (CID 69360012) is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)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-(morpholine-4-carbonyl)indole-6-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4C(=O)N4CCOCC4)ccc3n2)s1.

What is the InChIKey of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid?

The InChIKey is RSTMVZDKYVTVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4S/c1-20-32(43-21(2)35-20)28-13-9-23-18-24(10-12-27(23)36-28)31-30(22-6-4-3-5-7-22)26-11-8-25(33(39)40)19-29(26)38(31)34(41)37-14-16-42-17-15-37/h8-13,18-19,22H,3-7,14-17H2,1-2H3,(H,39,40).

What are the key properties of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid?

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid has a molecular weight of 594.74 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(morpholine-4-carbonyl)indole-6-carboxylic acid is sourced from PubChem (CID 69360012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).