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

C23H30N2O — CID 10784078

IUPAC(1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-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)CCN2CCN(C)c1ccccc1
InChIInChI=1S/C23H30N2O/c1-17-22-15-18-9-10-20(26)16-21(18)23(17,2)11-12-25(22)14-13-24(3)19-7-5-4-6-8-19/h4-10,16-17,22,26H,11-15H2,1-3H3/t17-,22+,23-/m1/s1
InChIKeyAKLDTUYECWDWIE-MQNAVGNWSA-N
MW350.51 g/mol
LogP4.05
Rot. Bonds4

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

(1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 10784078) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is (1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID10784078
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name(1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-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)CCN2CCN(C)c1ccccc1
InChIInChI=1S/C23H30N2O/c1-17-22-15-18-9-10-20(26)16-21(18)23(17,2)11-12-25(22)14-13-24(3)19-7-5-4-6-8-19/h4-10,16-17,22,26H,11-15H2,1-3H3/t17-,22+,23-/m1/s1
InChIKeyAKLDTUYECWDWIE-MQNAVGNWSA-N
XLogP4.05
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 10784078) is (1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-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)CCN2CCN(C)c1ccccc1.
What is the InChIKey of (1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is AKLDTUYECWDWIE-MQNAVGNWSA-N. The full InChI is InChI=1S/C23H30N2O/c1-17-22-15-18-9-10-20(26)16-21(18)23(17,2)11-12-25(22)14-13-24(3)19-7-5-4-6-8-19/h4-10,16-17,22,26H,11-15H2,1-3H3/t17-,22+,23-/m1/s1.
What are the key properties of (1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 350.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-1,13-dimethyl-10-[2-(N-methylanilino)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 10784078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).