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

C27H36N4O5 — CID 155550748

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

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 155550748) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-methoxyethoxy)-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-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 155550748
• Molecular Formula: C27H36N4O5
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.27
• IUPAC Name: (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCOC)C2)CN1C(=O)c1ccc(CN)c(OC)c1
• InChI: InChI=1S/C27H36N4O5/c1-29-26(32)23-14-21(17-31(23)27(33)18-7-8-19(15-28)25(13-18)35-3)30-10-9-22-20(16-30)5-4-6-24(22)36-12-11-34-2/h4-8,13,21,23H,9-12,14-17,28H2,1-3H3,(H,29,32)/t21-,23-/m0/s1
• InChIKey: OBAPCSRNRUUGDW-GMAHTHKFSA-N
• XLogP: 1.57
• TPSA: 106.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-methoxyethoxy)-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-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide (CID 155550748) is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-methoxyethoxy)-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-methoxyethoxy)-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-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCOC)C2)CN1C(=O)c1ccc(CN)c(OC)c1.

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

The InChIKey is OBAPCSRNRUUGDW-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-29-26(32)23-14-21(17-31(23)27(33)18-7-8-19(15-28)25(13-18)35-3)30-10-9-22-20(16-30)5-4-6-24(22)36-12-11-34-2/h4-8,13,21,23H,9-12,14-17,28H2,1-3H3,(H,29,32)/t21-,23-/m0/s1.

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

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-[5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 155550748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).