(3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C30H37N3O3S — CID 92686561

About (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92686561) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 92686561
• Molecular Formula: C30H37N3O3S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.26
• IUPAC Name: (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCCN(Cc2ccccc2)C(C)C)[C@@H]1c1cccs1
• InChI: InChI=1S/C30H37N3O3S/c1-22(2)32(21-23-11-5-4-6-12-23)17-10-16-31-29(34)27-24-13-7-8-14-25(24)30(35)33(18-19-36-3)28(27)26-15-9-20-37-26/h4-9,11-15,20,22,27-28H,10,16-19,21H2,1-3H3,(H,31,34)/t27-,28-/m0/s1
• InChIKey: CAUBVGXGZPIDAI-NSOVKSMOSA-N
• XLogP: 5.09
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92686561) is (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCCN(Cc2ccccc2)C(C)C)[C@@H]1c1cccs1.

What is the InChIKey of (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is CAUBVGXGZPIDAI-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-22(2)32(21-23-11-5-4-6-12-23)17-10-16-31-29(34)27-24-13-7-8-14-25(24)30(35)33(18-19-36-3)28(27)26-15-9-20-37-26/h4-9,11-15,20,22,27-28H,10,16-19,21H2,1-3H3,(H,31,34)/t27-,28-/m0/s1.

What are the key properties of (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 519.71 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92686561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).