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

C20H26N2OS — CID 90123232

IUPAC(1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2NCCc1cccs1
InChIInChI=1S/C20H26N2OS/c1-20-8-10-22(2)18(12-14-5-6-15(23)13-17(14)20)19(20)21-9-7-16-4-3-11-24-16/h3-6,11,13,18-19,21,23H,7-10,12H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyOXIMUDJGYSBWOR-AABGKKOBSA-N
MW342.51 g/mol
LogP3.17
Rot. Bonds4

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

(1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 90123232) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is (1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID90123232
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name(1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2NCCc1cccs1
InChIInChI=1S/C20H26N2OS/c1-20-8-10-22(2)18(12-14-5-6-15(23)13-17(14)20)19(20)21-9-7-16-4-3-11-24-16/h3-6,11,13,18-19,21,23H,7-10,12H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyOXIMUDJGYSBWOR-AABGKKOBSA-N
XLogP3.17
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

(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,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,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
1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea
CID 126690872
(9R,13S)-10-(cyclopropylmethyl)-1-methyl-13-(piperidin-4-ylmethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 140641080
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
(1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507247
(1R,9S,13R)-1,13-dimethyl-10-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 3048353
1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3058011
N-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylcyclohexanecarboxamide
CID 140641117
3-(1,3-benzoxazol-2-yl)-1-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 140778656

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 90123232) is (1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2NCCc1cccs1.
What is the InChIKey of (1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is OXIMUDJGYSBWOR-AABGKKOBSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-20-8-10-22(2)18(12-14-5-6-15(23)13-17(14)20)19(20)21-9-7-16-4-3-11-24-16/h3-6,11,13,18-19,21,23H,7-10,12H2,1-2H3/t18-,19+,20+/m1/s1.
What are the key properties of (1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 342.51 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 90123232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).