3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C34H49N7O2S — CID 70893767

About 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 70893767) has the molecular formula C34H49N7O2S and a molecular weight of 619.88 g/mol. Its IUPAC name is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
• PubChem CID: 70893767
• Molecular Formula: C34H49N7O2S
• Molecular Weight: 619.88 g/mol
• Exact Mass: 619.37
• IUPAC Name: 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
• SMILES: CC(C)c1cc(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCC(O)CC4)n3)CC2)c2ncccc2c1
• InChI: InChI=1S/C34H49N7O2S/c1-25(2)27-21-26-7-5-10-36-33(26)31(22-27)40-15-6-14-39(19-20-40)30(23-32(43)35-11-18-38-12-3-4-13-38)29-24-44-34(37-29)41-16-8-28(42)9-17-41/h5,7,10,21-22,24-25,28,30,42H,3-4,6,8-9,11-20,23H2,1-2H3,(H,35,43)
• InChIKey: IIJCHZLWTWPTRF-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 88.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.88
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The IUPAC name of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 70893767) is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

What is the SMILES notation for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The canonical SMILES for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is CC(C)c1cc(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCC(O)CC4)n3)CC2)c2ncccc2c1.

What is the InChIKey of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The InChIKey is IIJCHZLWTWPTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O2S/c1-25(2)27-21-26-7-5-10-36-33(26)31(22-27)40-15-6-14-39(19-20-40)30(23-32(43)35-11-18-38-12-3-4-13-38)29-24-44-34(37-29)41-16-8-28(42)9-17-41/h5,7,10,21-22,24-25,28,30,42H,3-4,6,8-9,11-20,23H2,1-2H3,(H,35,43).

What are the key properties of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 619.88 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 70893767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).