4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid

C30H31N5O4S — CID 172558560

About 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid

4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 172558560) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 172558560
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
• SMILES: COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccc2c(Nc3ncsc3C(=O)O)ccnc12
• InChI: InChI=1S/C30H31N5O4S/c1-16-22(13-33-35(16)14-30-10-17-7-18(11-30)9-19(8-17)12-30)20-3-4-21-23(34-27-26(28(36)37)40-15-32-27)5-6-31-25(21)24(20)29(38)39-2/h3-6,13,15,17-19H,7-12,14H2,1-2H3,(H,31,34)(H,36,37)
• InChIKey: LINYJJIYUSNFMF-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid (CID 172558560) is 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccc2c(Nc3ncsc3C(=O)O)ccnc12.

What is the InChIKey of 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid?

The InChIKey is LINYJJIYUSNFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-16-22(13-33-35(16)14-30-10-17-7-18(11-30)9-19(8-17)12-30)20-3-4-21-23(34-27-26(28(36)37)40-15-32-27)5-6-31-25(21)24(20)29(38)39-2/h3-6,13,15,17-19H,7-12,14H2,1-2H3,(H,31,34)(H,36,37).

What are the key properties of 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid?

4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 557.68 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-8-methoxycarbonylquinolin-4-yl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 172558560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).