(9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C26H36N2O — CID 140641094

IUPAC(9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H36N2O/c1-25(2,3)20-9-6-18(7-10-20)12-14-27-24-23-16-19-8-11-21(29)17-22(19)26(24,4)13-15-28(23)5/h6-11,17,23-24,27,29H,12-16H2,1-5H3/t23-,24-,26?/m1/s1
InChIKeyQPFGHOAKKGUQTC-LBHOTPKDSA-N
MW392.59 g/mol
LogP4.41
Rot. Bonds4

About (9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 140641094) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is (9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID140641094
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name(9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H36N2O/c1-25(2,3)20-9-6-18(7-10-20)12-14-27-24-23-16-19-8-11-21(29)17-22(19)26(24,4)13-15-28(23)5/h6-11,17,23-24,27,29H,12-16H2,1-5H3/t23-,24-,26?/m1/s1
InChIKeyQPFGHOAKKGUQTC-LBHOTPKDSA-N
XLogP4.41
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol with MolForge

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Related Compounds

(1S,9R,14S)-14-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 144623410
(1S,9R,13S)-1,10-dimethyl-13-[2-(4-methylsulfonylphenyl)ethylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665188
(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507351
(1S,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 76961759
N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide
CID 123171932
(1S,13S)-13-ethyl-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90679076
(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 126665191
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679077
(1S,9R,14R)-1,10,14-trimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 5493062
(1R,9R,13R)-1,10-dimethyl-N-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-amine
CID 134592267
(1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90677535
(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665232

Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 140641094) is (9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CN1CCC2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is QPFGHOAKKGUQTC-LBHOTPKDSA-N. The full InChI is InChI=1S/C26H36N2O/c1-25(2,3)20-9-6-18(7-10-20)12-14-27-24-23-16-19-8-11-21(29)17-22(19)26(24,4)13-15-28(23)5/h6-11,17,23-24,27,29H,12-16H2,1-5H3/t23-,24-,26?/m1/s1.
What are the key properties of (9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 392.59 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 140641094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).