3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C33H49N7O3S — CID 70885327

About 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 70885327) has the molecular formula C33H49N7O3S and a molecular weight of 623.87 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
• PubChem CID: 70885327
• Molecular Formula: C33H49N7O3S
• Molecular Weight: 623.87 g/mol
• Exact Mass: 623.36
• IUPAC Name: 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
• SMILES: COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)C2CSC(N3CCC(C)(O)CC3)=N2)CC1
• InChI: InChI=1S/C33H49N7O3S/c1-33(42)10-18-40(19-11-33)32-36-26(24-44-32)27(23-29(41)34-13-20-37-14-3-4-15-37)38-16-6-17-39(22-21-38)31-28(43-2)9-8-25-7-5-12-35-30(25)31/h5,7-9,12,26-27,42H,3-4,6,10-11,13-24H2,1-2H3,(H,34,41)
• InChIKey: MXYZZPKXYBANKQ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 96.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.87
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-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The IUPAC name of 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 70885327) is 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

What is the SMILES notation for 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The canonical SMILES for 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)C2CSC(N3CCC(C)(O)CC3)=N2)CC1.

What is the InChIKey of 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

The InChIKey is MXYZZPKXYBANKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O3S/c1-33(42)10-18-40(19-11-33)32-36-26(24-44-32)27(23-29(41)34-13-20-37-14-3-4-15-37)38-16-6-17-39(22-21-38)31-28(43-2)9-8-25-7-5-12-35-30(25)31/h5,7-9,12,26-27,42H,3-4,6,10-11,13-24H2,1-2H3,(H,34,41).

What are the key properties of 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?

3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 623.87 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 70885327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).