1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one

C31H42N6O4S — CID 46201756

About 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one

1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one (PubChem CID 46201756) has the molecular formula C31H42N6O4S and a molecular weight of 594.78 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one
• PubChem CID: 46201756
• Molecular Formula: C31H42N6O4S
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.30
• IUPAC Name: 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one
• SMILES: COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCC(C)(O)CC2)c2csc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C31H42N6O4S/c1-31(39)8-13-35(14-9-31)27(38)21-25(24-22-42-30(33-24)37-17-19-41-20-18-37)34-11-4-12-36(16-15-34)29-26(40-2)7-6-23-5-3-10-32-28(23)29/h3,5-7,10,22,25,39H,4,8-9,11-21H2,1-2H3
• InChIKey: QJRHBXXNJVPVRU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 94.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one?

The IUPAC name of 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one (CID 46201756) is 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one.

What is the SMILES notation for 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one?

The canonical SMILES for 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCC(C)(O)CC2)c2csc(N3CCOCC3)n2)CC1.

What is the InChIKey of 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one?

The InChIKey is QJRHBXXNJVPVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4S/c1-31(39)8-13-35(14-9-31)27(38)21-25(24-22-42-30(33-24)37-17-19-41-20-18-37)34-11-4-12-36(16-15-34)29-26(40-2)7-6-23-5-3-10-32-28(23)29/h3,5-7,10,22,25,39H,4,8-9,11-21H2,1-2H3.

What are the key properties of 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one?

1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one has a molecular weight of 594.78 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 46201756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).