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

C27H41N3O2 — CID 22877949

IUPAC(6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCc1ccc(N)cc1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C27H41N3O2/c1-2-18-30(24-12-13-25-22(20-24)9-14-26(31)27(25)32)19-6-4-3-5-16-29-17-15-21-7-10-23(28)11-8-21/h7-11,14,24,29,31-32H,2-6,12-13,15-20,28H2,1H3/t24-/m0/s1
InChIKeyAGYHZNUGBOSGEU-DEOSSOPVSA-N
MW439.64 g/mol
LogP4.64
Rot. Bonds13

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

(6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 22877949) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is (6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name(6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
PubChem CID22877949
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name(6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCc1ccc(N)cc1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C27H41N3O2/c1-2-18-30(24-12-13-25-22(20-24)9-14-26(31)27(25)32)19-6-4-3-5-16-29-17-15-21-7-10-23(28)11-8-21/h7-11,14,24,29,31-32H,2-6,12-13,15-20,28H2,1H3/t24-/m0/s1
InChIKeyAGYHZNUGBOSGEU-DEOSSOPVSA-N
XLogP4.64
TPSA81.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The IUPAC name of (6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 22877949) is (6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.
What is the SMILES notation for (6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The canonical SMILES for (6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is CCCN(CCCCCCNCCc1ccc(N)cc1)[C@H]1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of (6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The InChIKey is AGYHZNUGBOSGEU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H41N3O2/c1-2-18-30(24-12-13-25-22(20-24)9-14-26(31)27(25)32)19-6-4-3-5-16-29-17-15-21-7-10-23(28)11-8-21/h7-11,14,24,29,31-32H,2-6,12-13,15-20,28H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
(6S)-6-[6-[2-(4-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 439.64 g/mol, XLogP of 4.64, 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-aminophenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is sourced from PubChem (CID 22877949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).