N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

C30H32N4O5S — CID 45249608

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (PubChem CID 45249608) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• PubChem CID: 45249608
• Molecular Formula: C30H32N4O5S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.21
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• SMILES: COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Cc3csc(C)n3)cc12
• InChI: InChI=1S/C30H32N4O5S/c1-19-31-22(17-40-19)14-28(35)34(15-20-6-7-25-27(12-20)39-18-38-25)16-21-13-23-24(36-2)8-9-26(37-3)29(23)32-30(21)33-10-4-5-11-33/h6-9,12-13,17H,4-5,10-11,14-16,18H2,1-3H3
• InChIKey: CGUPMHXTBOHVPR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 86.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (CID 45249608) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Cc3csc(C)n3)cc12.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?

The InChIKey is CGUPMHXTBOHVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-19-31-22(17-40-19)14-28(35)34(15-20-6-7-25-27(12-20)39-18-38-25)16-21-13-23-24(36-2)8-9-26(37-3)29(23)32-30(21)33-10-4-5-11-33/h6-9,12-13,17H,4-5,10-11,14-16,18H2,1-3H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 560.68 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 45249608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).