6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride

C27H44Cl3N3O4 — CID 18707438

About 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride

6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride (PubChem CID 18707438) has the molecular formula C27H44Cl3N3O4 and a molecular weight of 581.03 g/mol. Its IUPAC name is 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride.

Molecular Properties

• Compound Name: 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride
• PubChem CID: 18707438
• Molecular Formula: C27H44Cl3N3O4
• Molecular Weight: 581.03 g/mol
• Exact Mass: 579.24
• IUPAC Name: 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride
• SMILES: CCCN(CCCCCCNCCOc1ncccc1OC)C1CCc2c(ccc(O)c2O)C1.Cl.Cl.Cl
• InChI: InChI=1S/C27H41N3O4.3ClH/c1-3-17-30(22-11-12-23-21(20-22)10-13-24(31)26(23)32)18-7-5-4-6-14-28-16-19-34-27-25(33-2)9-8-15-29-27;;;/h8-10,13,15,22,28,31-32H,3-7,11-12,14,16-20H2,1-2H3;3*1H
• InChIKey: MVSRHMQWGFRXKT-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 87.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.03
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride?

The IUPAC name of 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride (CID 18707438) is 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride.

What is the SMILES notation for 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride?

The canonical SMILES for 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride is CCCN(CCCCCCNCCOc1ncccc1OC)C1CCc2c(ccc(O)c2O)C1.Cl.Cl.Cl.

What is the InChIKey of 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride?

The InChIKey is MVSRHMQWGFRXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4.3ClH/c1-3-17-30(22-11-12-23-21(20-22)10-13-24(31)26(23)32)18-7-5-4-6-14-28-16-19-34-27-25(33-2)9-8-15-29-27;;;/h8-10,13,15,22,28,31-32H,3-7,11-12,14,16-20H2,1-2H3;3*1H.

What are the key properties of 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride?

6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride has a molecular weight of 581.03 g/mol, XLogP of 5.57, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;trihydrochloride is sourced from PubChem (CID 18707438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).