3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

C32H45N7O3S — CID 58107353

About 3-[4-[7-(hydroxymethyl)-6-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-(hydroxymethyl)-6-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 58107353) has the molecular formula C32H45N7O3S and a molecular weight of 607.83 g/mol. Its IUPAC name is 3-[4-[7-(hydroxymethyl)-6-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-(hydroxymethyl)-6-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: 58107353
• Molecular Formula: C32H45N7O3S
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.33
• IUPAC Name: 3-[4-[7-(hydroxymethyl)-6-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: Cc1cc2cccnc2c(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCOCC4)n3)CC2)c1CO
• InChI: InChI=1S/C32H45N7O3S/c1-24-20-25-6-4-7-34-30(25)31(26(24)22-40)38-12-5-11-37(14-15-38)28(21-29(41)33-8-13-36-9-2-3-10-36)27-23-43-32(35-27)39-16-18-42-19-17-39/h4,6-7,20,23,28,40H,2-3,5,8-19,21-22H2,1H3,(H,33,41)
• InChIKey: JUQWEMPSZFCZMD-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 97.30 Ų
• H-Bond Donors: 2
• 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	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(hydroxymethyl)-6-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-(hydroxymethyl)-6-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 58107353) is 3-[4-[7-(hydroxymethyl)-6-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-(hydroxymethyl)-6-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-(hydroxymethyl)-6-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 Cc1cc2cccnc2c(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCOCC4)n3)CC2)c1CO.

What is the InChIKey of 3-[4-[7-(hydroxymethyl)-6-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 JUQWEMPSZFCZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O3S/c1-24-20-25-6-4-7-34-30(25)31(26(24)22-40)38-12-5-11-37(14-15-38)28(21-29(41)33-8-13-36-9-2-3-10-36)27-23-43-32(35-27)39-16-18-42-19-17-39/h4,6-7,20,23,28,40H,2-3,5,8-19,21-22H2,1H3,(H,33,41).

What are the key properties of 3-[4-[7-(hydroxymethyl)-6-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-(hydroxymethyl)-6-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 607.83 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-(hydroxymethyl)-6-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 58107353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).