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

C30H42N6O2S — CID 70893829

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

(3S)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 70893829) has the molecular formula C30H42N6O2S and a molecular weight of 550.77 g/mol. Its IUPAC name is (3S)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
• PubChem CID: 70893829
• Molecular Formula: C30H42N6O2S
• Molecular Weight: 550.77 g/mol
• Exact Mass: 550.31
• IUPAC Name: (3S)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
• SMILES: COc1ccc2cccnc2c1N1CCCN([C@@H](CC(=O)NCCN2CCCC2)c2csc(C(C)C)n2)CC1
• InChI: InChI=1S/C30H42N6O2S/c1-22(2)30-33-24(21-39-30)25(20-27(37)31-12-17-34-13-4-5-14-34)35-15-7-16-36(19-18-35)29-26(38-3)10-9-23-8-6-11-32-28(23)29/h6,8-11,21-22,25H,4-5,7,12-20H2,1-3H3,(H,31,37)/t25-/m0/s1
• InChIKey: HWBWOTKZHDWKGE-VWLOTQADSA-N
• XLogP: 4.68
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.77
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 70893829) is (3S)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

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

The canonical SMILES for (3S)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is COc1ccc2cccnc2c1N1CCCN([C@@H](CC(=O)NCCN2CCCC2)c2csc(C(C)C)n2)CC1.

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

The InChIKey is HWBWOTKZHDWKGE-VWLOTQADSA-N. The full InChI is InChI=1S/C30H42N6O2S/c1-22(2)30-33-24(21-39-30)25(20-27(37)31-12-17-34-13-4-5-14-34)35-15-7-16-36(19-18-35)29-26(38-3)10-9-23-8-6-11-32-28(23)29/h6,8-11,21-22,25H,4-5,7,12-20H2,1-3H3,(H,31,37)/t25-/m0/s1.

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

(3S)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 550.77 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 70893829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).