1-(4-hydroxypiperidin-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

C30H40N6O4S — CID 46202107

About 1-(4-hydroxypiperidin-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-hydroxypiperidin-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 46202107) has the molecular formula C30H40N6O4S and a molecular weight of 580.76 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-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-hydroxypiperidin-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: 46202107
• Molecular Formula: C30H40N6O4S
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.28
• IUPAC Name: 1-(4-hydroxypiperidin-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(O)CC2)c2csc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C30H40N6O4S/c1-39-26-6-5-22-4-2-9-31-28(22)29(26)35-11-3-10-33(14-15-35)25(20-27(38)34-12-7-23(37)8-13-34)24-21-41-30(32-24)36-16-18-40-19-17-36/h2,4-6,9,21,23,25,37H,3,7-8,10-20H2,1H3
• InChIKey: FGPUUTJPEVNHJJ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 94.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-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-hydroxypiperidin-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 46202107) is 1-(4-hydroxypiperidin-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-hydroxypiperidin-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-hydroxypiperidin-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(O)CC2)c2csc(N3CCOCC3)n2)CC1.

What is the InChIKey of 1-(4-hydroxypiperidin-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 FGPUUTJPEVNHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4S/c1-39-26-6-5-22-4-2-9-31-28(22)29(26)35-11-3-10-33(14-15-35)25(20-27(38)34-12-7-23(37)8-13-34)24-21-41-30(32-24)36-16-18-40-19-17-36/h2,4-6,9,21,23,25,37H,3,7-8,10-20H2,1H3.

What are the key properties of 1-(4-hydroxypiperidin-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-hydroxypiperidin-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 580.76 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-hydroxypiperidin-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 46202107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).