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

C22H28N2O — CID 10664642

IUPAC(1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNc1ccccc1
InChIInChI=1S/C22H28N2O/c1-16-21-14-17-8-9-19(25)15-20(17)22(16,2)10-12-24(21)13-11-23-18-6-4-3-5-7-18/h3-9,15-16,21,23,25H,10-14H2,1-2H3/t16-,21+,22-/m1/s1
InChIKeyWWOVBVYUUUDWEQ-URZJWIJPSA-N
MW336.48 g/mol
LogP4.03
Rot. Bonds4

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

(1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 10664642) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID10664642
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNc1ccccc1
InChIInChI=1S/C22H28N2O/c1-16-21-14-17-8-9-19(25)15-20(17)22(16,2)10-12-24(21)13-11-23-18-6-4-3-5-7-18/h3-9,15-16,21,23,25H,10-14H2,1-2H3/t16-,21+,22-/m1/s1
InChIKeyWWOVBVYUUUDWEQ-URZJWIJPSA-N
XLogP4.03
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 24754478
(R)-7-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 44588498
7-((2-(4-Phenyl-piperazin-1-yl)-ethyl)-propyl-amino)-5,6,7,8-tetrahydro-naphthalen-2-ol
CID 10178704
(+)-7-{[4-(4-Phenylpiperazin-1-yl)butyl]prop-2-ynylamino}-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10364677
(+)-7-[(4-(4-Phenylpiperazin-1-yl)butyl)(propyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22261332
(S)-6-((2-(4-phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24754542
(1S,9S,13S)-10-[(4-fluorophenyl)methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 11723852
6-((2-(4-Phenylpiperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 24742011
(9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 44328085
3-[(1R,9R,12R)-4-hydroxy-1,12-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide
CID 52945160
3-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]amino]methyl]phenol
CID 57412771

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 10664642) is (1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNc1ccccc1.
What is the InChIKey of (1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is WWOVBVYUUUDWEQ-URZJWIJPSA-N. The full InChI is InChI=1S/C22H28N2O/c1-16-21-14-17-8-9-19(25)15-20(17)22(16,2)10-12-24(21)13-11-23-18-6-4-3-5-7-18/h3-9,15-16,21,23,25H,10-14H2,1-2H3/t16-,21+,22-/m1/s1.
What are the key properties of (1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 336.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 10664642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).