(3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H35N3O3S — CID 98471017

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

(3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98471017) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is (3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 98471017
• Molecular Formula: C26H35N3O3S
• Molecular Weight: 469.65 g/mol
• Exact Mass: 469.24
• IUPAC Name: (3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCC[C@H](C)C2)[C@H]1c1cccs1
• InChI: InChI=1S/C26H35N3O3S/c1-19-8-5-13-28(18-19)14-7-12-27-25(30)23-20-9-3-4-10-21(20)26(31)29(15-16-32-2)24(23)22-11-6-17-33-22/h3-4,6,9-11,17,19,23-24H,5,7-8,12-16,18H2,1-2H3,(H,27,30)/t19-,23-,24+/m0/s1
• InChIKey: UMYKXZQDBKPUNF-WDJPJFJCSA-N
• XLogP: 3.91
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.65
LogP ≤ 5	3.91
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 (3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 98471017) is (3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCC[C@H](C)C2)[C@H]1c1cccs1.

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

The InChIKey is UMYKXZQDBKPUNF-WDJPJFJCSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-19-8-5-13-28(18-19)14-7-12-27-25(30)23-20-9-3-4-10-21(20)26(31)29(15-16-32-2)24(23)22-11-6-17-33-22/h3-4,6,9-11,17,19,23-24H,5,7-8,12-16,18H2,1-2H3,(H,27,30)/t19-,23-,24+/m0/s1.

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

(3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98471017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).