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

C31H43N7O2S — CID 58107307

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

3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 58107307) has the molecular formula C31H43N7O2S and a molecular weight of 577.80 g/mol. Its IUPAC name is 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
• PubChem CID: 58107307
• Molecular Formula: C31H43N7O2S
• Molecular Weight: 577.80 g/mol
• Exact Mass: 577.32
• IUPAC Name: 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
• SMILES: Cc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2csc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C31H43N7O2S/c1-24-7-8-25-6-4-9-33-29(25)30(24)37-14-5-13-36(16-17-37)27(22-28(39)32-10-15-35-11-2-3-12-35)26-23-41-31(34-26)38-18-20-40-21-19-38/h4,6-9,23,27H,2-3,5,10-22H2,1H3,(H,32,39)
• InChIKey: YFXMLLJQMINKSJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.80
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 58107307) is 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-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-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?

The canonical SMILES for 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is Cc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2csc(N3CCOCC3)n2)CC1.

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

The InChIKey is YFXMLLJQMINKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O2S/c1-24-7-8-25-6-4-9-33-29(25)30(24)37-14-5-13-36(16-17-37)27(22-28(39)32-10-15-35-11-2-3-12-35)26-23-41-31(34-26)38-18-20-40-21-19-38/h4,6-9,23,27H,2-3,5,10-22H2,1H3,(H,32,39).

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

3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 577.80 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 58107307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).