3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

C32H45N7O3S — CID 46186915

About 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 46186915) has the molecular formula C32H45N7O3S and a molecular weight of 607.83 g/mol. Its IUPAC name is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
• PubChem CID: 46186915
• Molecular Formula: C32H45N7O3S
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.33
• IUPAC Name: 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
• SMILES: COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N(C)CCN2CCCC2)c2csc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C32H45N7O3S/c1-35(15-16-36-11-3-4-12-36)29(40)23-27(26-24-43-32(34-26)39-19-21-42-22-20-39)37-13-6-14-38(18-17-37)31-28(41-2)9-8-25-7-5-10-33-30(25)31/h5,7-10,24,27H,3-4,6,11-23H2,1-2H3
• InChIKey: PDFIEQYVJWMWDP-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 77.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.83
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?

The IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 46186915) is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

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

The canonical SMILES for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N(C)CCN2CCCC2)c2csc(N3CCOCC3)n2)CC1.

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

The InChIKey is PDFIEQYVJWMWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O3S/c1-35(15-16-36-11-3-4-12-36)29(40)23-27(26-24-43-32(34-26)39-19-21-42-22-20-39)37-13-6-14-38(18-17-37)31-28(41-2)9-8-25-7-5-10-33-30(25)31/h5,7-10,24,27H,3-4,6,11-23H2,1-2H3.

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

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 607.83 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-methyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 46186915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).