(3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C29H33ClN4O2S — CID 98224618

About (3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98224618) has the molecular formula C29H33ClN4O2S and a molecular weight of 537.13 g/mol. Its IUPAC name is (3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 98224618
• Molecular Formula: C29H33ClN4O2S
• Molecular Weight: 537.13 g/mol
• Exact Mass: 536.20
• IUPAC Name: (3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cccs2)CC1
• InChI: InChI=1S/C29H33ClN4O2S/c1-20-10-11-21(30)19-24(20)34-16-14-33(15-17-34)13-6-12-31-28(35)26-22-7-3-4-8-23(22)29(36)32(2)27(26)25-9-5-18-37-25/h3-5,7-11,18-19,26-27H,6,12-17H2,1-2H3,(H,31,35)/t26-,27+/m1/s1
• InChIKey: DMJCBXMYMJHUSH-SXOMAYOGSA-N
• XLogP: 4.95
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.13
LogP ≤ 5	4.95
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,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 98224618) is (3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cccs2)CC1.

What is the InChIKey of (3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is DMJCBXMYMJHUSH-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H33ClN4O2S/c1-20-10-11-21(30)19-24(20)34-16-14-33(15-17-34)13-6-12-31-28(35)26-22-7-3-4-8-23(22)29(36)32(2)27(26)25-9-5-18-37-25/h3-5,7-11,18-19,26-27H,6,12-17H2,1-2H3,(H,31,35)/t26-,27+/m1/s1.

What are the key properties of (3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 537.13 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98224618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).