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

C27H41N3O4 — CID 18707439

IUPAC6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCOc1ncccc1OC)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C27H41N3O4/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
InChIKeyFMQBXYXNNHPAGR-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.30
Rot. Bonds15

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

6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 18707439) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 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.

Molecular Properties

Compound Name6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
PubChem CID18707439
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Name6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCOc1ncccc1OC)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C27H41N3O4/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
InChIKeyFMQBXYXNNHPAGR-UHFFFAOYSA-N
XLogP4.30
TPSA87.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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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?
The IUPAC name of 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 18707439) is 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.
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?
The canonical SMILES for 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is CCCN(CCCCCCNCCOc1ncccc1OC)C1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of 6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The InChIKey is FMQBXYXNNHPAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/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.
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?
6-[6-[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 471.64 g/mol, XLogP of 4.30, 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 is sourced from PubChem (CID 18707439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).