N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide

C24H25Cl2N3O3S — CID 142274574

About N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide

N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide (PubChem CID 142274574) has the molecular formula C24H25Cl2N3O3S and a molecular weight of 506.46 g/mol. Its IUPAC name is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide
• PubChem CID: 142274574
• Molecular Formula: C24H25Cl2N3O3S
• Molecular Weight: 506.46 g/mol
• Exact Mass: 505.10
• IUPAC Name: N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide
• SMILES: O=C(NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S)ccc12
• InChI: InChI=1S/C24H25Cl2N3O3S/c25-21-5-2-16(12-22(21)26)32-15-6-10-29(11-7-15)9-1-8-27-24(31)20-14-28-23(30)19-13-17(33)3-4-18(19)20/h2-5,12-15,33H,1,6-11H2,(H,27,31)(H,28,30)
• InChIKey: SVDMZVUXTLQAPO-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 74.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide?

The IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide (CID 142274574) is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide.

What is the SMILES notation for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide?

The canonical SMILES for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide is O=C(NCCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S)ccc12.

What is the InChIKey of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide?

The InChIKey is SVDMZVUXTLQAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3S/c25-21-5-2-16(12-22(21)26)32-15-6-10-29(11-7-15)9-1-8-27-24(31)20-14-28-23(30)19-13-17(33)3-4-18(19)20/h2-5,12-15,33H,1,6-11H2,(H,27,31)(H,28,30).

What are the key properties of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide?

N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide has a molecular weight of 506.46 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-1-oxo-7-sulfanyl-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 142274574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).