4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C23H25NO — CID 90674341

IUPAC4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESC#CCN1CCC2(c3ccccc3)c3cc(OC)ccc3CC1C2C
InChIInChI=1S/C23H25NO/c1-4-13-24-14-12-23(19-8-6-5-7-9-19)17(2)22(24)15-18-10-11-20(25-3)16-21(18)23/h1,5-11,16-17,22H,12-15H2,2-3H3
InChIKeyGBXCJHIKWHEVJY-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.88
Rot. Bonds3

About 4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 90674341) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID90674341
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESC#CCN1CCC2(c3ccccc3)c3cc(OC)ccc3CC1C2C
InChIInChI=1S/C23H25NO/c1-4-13-24-14-12-23(19-8-6-5-7-9-19)17(2)22(24)15-18-10-11-20(25-3)16-21(18)23/h1,5-11,16-17,22H,12-15H2,2-3H3
InChIKeyGBXCJHIKWHEVJY-UHFFFAOYSA-N
XLogP3.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-1-phenylethanone
CID 90674067
(1R,9R,13R)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90673967
ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate
CID 90673763
(3aR,8bR)-7-methoxy-3,4-dimethyl-8b-phenyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 53467928
(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 71167641
1-(4-fluorophenyl)-4-(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)butan-1-one
CID 90674069
(1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877964
4-[2-[(1S,9R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid
CID 134493542
(1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90050524
2-[2-[(1R,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]acetic acid
CID 118972704
1-[2-[(1S,9S,13S)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylamino]cyclopropane-1-carboxylic acid
CID 118972707
2-[(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanol
CID 177467537

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 90674341) is 4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is C#CCN1CCC2(c3ccccc3)c3cc(OC)ccc3CC1C2C.
What is the InChIKey of 4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is GBXCJHIKWHEVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO/c1-4-13-24-14-12-23(19-8-6-5-7-9-19)17(2)22(24)15-18-10-11-20(25-3)16-21(18)23/h1,5-11,16-17,22H,12-15H2,2-3H3.
What are the key properties of 4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 331.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-13-methyl-1-phenyl-10-prop-2-ynyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 90674341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).