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

C24H32N2O — CID 10618791

IUPAC(1R,9S,13S)-10-[2-(N-ethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCCN(CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIInChI=1S/C24H32N2O/c1-4-25(20-8-6-5-7-9-20)14-15-26-13-12-24(3)18(2)23(26)16-19-10-11-21(27)17-22(19)24/h5-11,17-18,23,27H,4,12-16H2,1-3H3/t18-,23+,24-/m1/s1
InChIKeyXWZCZVLFGAYTMR-PUZWTLIVSA-N
MW364.53 g/mol
LogP4.44
Rot. Bonds5

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

(1R,9S,13S)-10-[2-(N-ethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 10618791) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is (1R,9S,13S)-10-[2-(N-ethylanilino)ethyl]-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-(N-ethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID10618791
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name(1R,9S,13S)-10-[2-(N-ethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCCN(CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIInChI=1S/C24H32N2O/c1-4-25(20-8-6-5-7-9-20)14-15-26-13-12-24(3)18(2)23(26)16-19-10-11-21(27)17-22(19)24/h5-11,17-18,23,27H,4,12-16H2,1-3H3/t18-,23+,24-/m1/s1
InChIKeyXWZCZVLFGAYTMR-PUZWTLIVSA-N
XLogP4.44
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9S,13S)-10-[2-(N-ethylanilino)ethyl]-1,13-dimethyl-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)-10-[2-(N-ethylanilino)ethyl]-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-(N-ethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 10618791) is (1R,9S,13S)-10-[2-(N-ethylanilino)ethyl]-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-(N-ethylanilino)ethyl]-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-(N-ethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CCN(CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1.
What is the InChIKey of (1R,9S,13S)-10-[2-(N-ethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is XWZCZVLFGAYTMR-PUZWTLIVSA-N. The full InChI is InChI=1S/C24H32N2O/c1-4-25(20-8-6-5-7-9-20)14-15-26-13-12-24(3)18(2)23(26)16-19-10-11-21(27)17-22(19)24/h5-11,17-18,23,27H,4,12-16H2,1-3H3/t18-,23+,24-/m1/s1.
What are the key properties of (1R,9S,13S)-10-[2-(N-ethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1R,9S,13S)-10-[2-(N-ethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 364.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-10-[2-(N-ethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 10618791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).