3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid

C30H29N3O4 — CID 138503531

About 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid

3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid (PubChem CID 138503531) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid
• PubChem CID: 138503531
• Molecular Formula: C30H29N3O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.22
• IUPAC Name: 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid
• SMILES: COc1cccc(-c2ccc(CNC(=O)CC3(c4ccccc4)CCN(C(=O)O)C3)c3cnccc23)c1
• InChI: InChI=1S/C30H29N3O4/c1-37-24-9-5-6-21(16-24)25-11-10-22(27-19-31-14-12-26(25)27)18-32-28(34)17-30(23-7-3-2-4-8-23)13-15-33(20-30)29(35)36/h2-12,14,16,19H,13,15,17-18,20H2,1H3,(H,32,34)(H,35,36)
• InChIKey: ONSVZYMGTXUHEW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid (CID 138503531) is 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid is COc1cccc(-c2ccc(CNC(=O)CC3(c4ccccc4)CCN(C(=O)O)C3)c3cnccc23)c1.

What is the InChIKey of 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid?

The InChIKey is ONSVZYMGTXUHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-37-24-9-5-6-21(16-24)25-11-10-22(27-19-31-14-12-26(25)27)18-32-28(34)17-30(23-7-3-2-4-8-23)13-15-33(20-30)29(35)36/h2-12,14,16,19H,13,15,17-18,20H2,1H3,(H,32,34)(H,35,36).

What are the key properties of 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid?

3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138503531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).