(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

C27H38N2O — CID 144623410

IUPAC(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
SMILESCN1CCC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H38N2O/c1-26(2,3)21-10-7-19(8-11-21)13-15-28-25-24-17-20-9-12-22(30)18-23(20)27(25,4)14-6-16-29(24)5/h7-12,18,24-25,28,30H,6,13-17H2,1-5H3/t24-,25-,27+/m1/s1
InChIKeyNRBSBFWQAOLYKK-SLQPCKNISA-N
MW406.61 g/mol
LogP4.80
Rot. Bonds4

About (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

(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 (PubChem CID 144623410) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144623410
Molecular FormulaC27H38N2O
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC Name(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
SMILESCN1CCC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H38N2O/c1-26(2,3)21-10-7-19(8-11-21)13-15-28-25-24-17-20-9-12-22(30)18-23(20)27(25,4)14-6-16-29(24)5/h7-12,18,24-25,28,30H,6,13-17H2,1-5H3/t24-,25-,27+/m1/s1
InChIKeyNRBSBFWQAOLYKK-SLQPCKNISA-N
XLogP4.80
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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,9R,14R)-1,10,14-trimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 5493062
(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
(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,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
(4aS,10aS)-1,5,5-trimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol
CID 54496451
1,5,5-trimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol
CID 21436194
(1R,9S,13R)-10-[2-(4-methoxyphenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048361

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is NRBSBFWQAOLYKK-SLQPCKNISA-N. The full InChI is InChI=1S/C27H38N2O/c1-26(2,3)21-10-7-19(8-11-21)13-15-28-25-24-17-20-9-12-22(30)18-23(20)27(25,4)14-6-16-29(24)5/h7-12,18,24-25,28,30H,6,13-17H2,1-5H3/t24-,25-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.61 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144623410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).