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

C23H30N2O — CID 10405640

IUPAC(1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-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)CCN2Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H30N2O/c1-16-22-13-18-7-10-20(26)14-21(18)23(16,2)11-12-25(22)15-17-5-8-19(9-6-17)24(3)4/h5-10,14,16,22,26H,11-13,15H2,1-4H3/t16-,22+,23+/m1/s1
InChIKeyNXZXVKFNKILKQT-XARZLDAJSA-N
MW350.51 g/mol
LogP4.18
Rot. Bonds3

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

(1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 10405640) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is (1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID10405640
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name(1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-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)CCN2Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H30N2O/c1-16-22-13-18-7-10-20(26)14-21(18)23(16,2)11-12-25(22)15-17-5-8-19(9-6-17)24(3)4/h5-10,14,16,22,26H,11-13,15H2,1-4H3/t16-,22+,23+/m1/s1
InChIKeyNXZXVKFNKILKQT-XARZLDAJSA-N
XLogP4.18
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 10405640) is (1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-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)CCN2Cc1ccc(N(C)C)cc1.
What is the InChIKey of (1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is NXZXVKFNKILKQT-XARZLDAJSA-N. The full InChI is InChI=1S/C23H30N2O/c1-16-22-13-18-7-10-20(26)14-21(18)23(16,2)11-12-25(22)15-17-5-8-19(9-6-17)24(3)4/h5-10,14,16,22,26H,11-13,15H2,1-4H3/t16-,22+,23+/m1/s1.
What are the key properties of (1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-1,13-dimethyl-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 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13S)-10-[[4-(dimethylamino)phenyl]methyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 10405640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).