(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide

C32H38N4O4 — CID 155511048

About (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 155511048) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 155511048
• Molecular Formula: C32H38N4O4
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.29
• IUPAC Name: (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCc3ccccc3)C2)CN1C(=O)c1ccc(CN)c(OC)c1
• InChI: InChI=1S/C32H38N4O4/c1-34-31(37)28-18-26(21-36(28)32(38)23-11-12-24(19-33)30(17-23)39-2)35-15-13-27-25(20-35)9-6-10-29(27)40-16-14-22-7-4-3-5-8-22/h3-12,17,26,28H,13-16,18-21,33H2,1-2H3,(H,34,37)/t26-,28-/m0/s1
• InChIKey: PAZGSUVUHZFUIE-XCZPVHLTSA-N
• XLogP: 3.16
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide (CID 155511048) is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCc3ccccc3)C2)CN1C(=O)c1ccc(CN)c(OC)c1.

What is the InChIKey of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is PAZGSUVUHZFUIE-XCZPVHLTSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-34-31(37)28-18-26(21-36(28)32(38)23-11-12-24(19-33)30(17-23)39-2)35-15-13-27-25(20-35)9-6-10-29(27)40-16-14-22-7-4-3-5-8-22/h3-12,17,26,28H,13-16,18-21,33H2,1-2H3,(H,34,37)/t26-,28-/m0/s1.

What are the key properties of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[5-(2-phenylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155511048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).