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

C29H38N4O4 — CID 155545015

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

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 155545015) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 155545015
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCC3CC3)C2)CN1C(=O)c1ccc(CN)c(OC)c1
• InChI: InChI=1S/C29H38N4O4/c1-31-28(34)25-15-23(18-33(25)29(35)20-8-9-21(16-30)27(14-20)36-2)32-12-10-24-22(17-32)4-3-5-26(24)37-13-11-19-6-7-19/h3-5,8-9,14,19,23,25H,6-7,10-13,15-18,30H2,1-2H3,(H,31,34)/t23-,25-/m0/s1
• InChIKey: IXTGYRLHWAJSLD-ZCYQVOJMSA-N
• XLogP: 2.72
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	2.72
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]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide (CID 155545015) is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCC3CC3)C2)CN1C(=O)c1ccc(CN)c(OC)c1.

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

The InChIKey is IXTGYRLHWAJSLD-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-31-28(34)25-15-23(18-33(25)29(35)20-8-9-21(16-30)27(14-20)36-2)32-12-10-24-22(17-32)4-3-5-26(24)37-13-11-19-6-7-19/h3-5,8-9,14,19,23,25H,6-7,10-13,15-18,30H2,1-2H3,(H,31,34)/t23-,25-/m0/s1.

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

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 2.72, 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]-4-[5-(2-cyclopropylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 155545015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).