(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

C28H42N2O3 — CID 22877944

IUPAC(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCc1ccc(O)c(C)c1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H42N2O3/c1-3-17-30(24-10-11-25-23(20-24)9-13-27(32)28(25)33)18-7-5-4-6-15-29-16-14-22-8-12-26(31)21(2)19-22/h8-9,12-13,19,24,29,31-33H,3-7,10-11,14-18,20H2,1-2H3/t24-/m0/s1
InChIKeyHHLGOVICOMTSPS-DEOSSOPVSA-N
MW454.66 g/mol
LogP5.07
Rot. Bonds13

About (6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 22877944) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is (6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
PubChem CID22877944
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCc1ccc(O)c(C)c1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H42N2O3/c1-3-17-30(24-10-11-25-23(20-24)9-13-27(32)28(25)33)18-7-5-4-6-15-29-16-14-22-8-12-26(31)21(2)19-22/h8-9,12-13,19,24,29,31-33H,3-7,10-11,14-18,20H2,1-2H3/t24-/m0/s1
InChIKeyHHLGOVICOMTSPS-DEOSSOPVSA-N
XLogP5.07
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The IUPAC name of (6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 22877944) is (6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.
What is the SMILES notation for (6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The canonical SMILES for (6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is CCCN(CCCCCCNCCc1ccc(O)c(C)c1)[C@H]1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of (6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The InChIKey is HHLGOVICOMTSPS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-3-17-30(24-10-11-25-23(20-24)9-13-27(32)28(25)33)18-7-5-4-6-15-29-16-14-22-8-12-26(31)21(2)19-22/h8-9,12-13,19,24,29,31-33H,3-7,10-11,14-18,20H2,1-2H3/t24-/m0/s1.
What are the key properties of (6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 454.66 g/mol, XLogP of 5.07, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is sourced from PubChem (CID 22877944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).