3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one

C31H43N7O3S — CID 46202108

About 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one

3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one (PubChem CID 46202108) has the molecular formula C31H43N7O3S and a molecular weight of 593.80 g/mol. Its IUPAC name is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one
• PubChem CID: 46202108
• Molecular Formula: C31H43N7O3S
• Molecular Weight: 593.80 g/mol
• Exact Mass: 593.31
• IUPAC Name: 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one
• SMILES: COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(N3CCC(O)CC3)n2)CC1
• InChI: InChI=1S/C31H43N7O3S/c1-22-19-23-5-3-8-33-28(23)29(30(22)41-2)37-12-4-11-35(17-18-37)26(20-27(40)36-15-9-32-10-16-36)25-21-42-31(34-25)38-13-6-24(39)7-14-38/h3,5,8,19,21,24,26,32,39H,4,6-7,9-18,20H2,1-2H3
• InChIKey: ZHHOAOJAWFOVBH-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 97.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.80
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one?

The IUPAC name of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one (CID 46202108) is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one.

What is the SMILES notation for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one?

The canonical SMILES for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one is COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(N3CCC(O)CC3)n2)CC1.

What is the InChIKey of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one?

The InChIKey is ZHHOAOJAWFOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O3S/c1-22-19-23-5-3-8-33-28(23)29(30(22)41-2)37-12-4-11-35(17-18-37)26(20-27(40)36-15-9-32-10-16-36)25-21-42-31(34-25)38-13-6-24(39)7-14-38/h3,5,8,19,21,24,26,32,39H,4,6-7,9-18,20H2,1-2H3.

What are the key properties of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one?

3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 593.80 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 46202108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).