(1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol

C22H33NO2 — CID 59089912

IUPAC(1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
SMILESC/C=C/CO[C@@H](C)CN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C
InChIInChI=1S/C22H33NO2/c1-6-7-13-25-16(2)15-23-12-11-22(5)18-9-8-10-19(24)17(18)14-20(23)21(22,3)4/h6-10,16,20,24H,11-15H2,1-5H3/b7-6+/t16-,20+,22-/m0/s1
InChIKeyDCWMYOHRPWMMDI-HRCPZPHRSA-N
MW343.51 g/mol
LogP4.29
Rot. Bonds5

About (1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol

(1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol (PubChem CID 59089912) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol.

Molecular Properties

Compound Name(1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
PubChem CID59089912
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
SMILESC/C=C/CO[C@@H](C)CN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C
InChIInChI=1S/C22H33NO2/c1-6-7-13-25-16(2)15-23-12-11-22(5)18-9-8-10-19(24)17(18)14-20(23)21(22,3)4/h6-10,16,20,24H,11-15H2,1-5H3/b7-6+/t16-,20+,22-/m0/s1
InChIKeyDCWMYOHRPWMMDI-HRCPZPHRSA-N
XLogP4.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol with MolForge

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Related Compounds

(1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 15405807
10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 142655308
10-benzyl-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 66985207
(1S,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol
CID 11825046
(9S)-1,13,13-trimethyl-10-[(2R)-2-phenoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol
CID 71461590
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3-methylphenyl)methanone
CID 58375153
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(1R,3R)-3-(propan-2-ylamino)cyclopentyl]methanone
CID 58497704
1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride
CID 142655339
3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride
CID 142655368
1-[2-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]butan-1-one
CID 58497766
10-[2-[(2,6-difluorophenyl)methoxy]butyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine
CID 142655310
2H-benzotriazol-5-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343587

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The IUPAC name of (1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol (CID 59089912) is (1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol.
What is the SMILES notation for (1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The canonical SMILES for (1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol is C/C=C/CO[C@@H](C)CN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C.
What is the InChIKey of (1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
The InChIKey is DCWMYOHRPWMMDI-HRCPZPHRSA-N. The full InChI is InChI=1S/C22H33NO2/c1-6-7-13-25-16(2)15-23-12-11-22(5)18-9-8-10-19(24)17(18)14-20(23)21(22,3)4/h6-10,16,20,24H,11-15H2,1-5H3/b7-6+/t16-,20+,22-/m0/s1.
What are the key properties of (1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol?
(1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol has a molecular weight of 343.51 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol is sourced from PubChem (CID 59089912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).