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

C20H31NO2 — CID 10829312

IUPAC(1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCCC[C@H](CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C)OC
InChIInChI=1S/C20H31NO2/c1-5-6-17(23-4)13-21-10-9-20(3)14(2)19(21)11-15-7-8-16(22)12-18(15)20/h7-8,12,14,17,19,22H,5-6,9-11,13H2,1-4H3/t14-,17-,19-,20-/m1/s1
InChIKeyCZRKUPUQUCOJIK-SJFSSXKUSA-N
MW317.47 g/mol
LogP3.73
Rot. Bonds5

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

(1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 10829312) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID10829312
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCCC[C@H](CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C)OC
InChIInChI=1S/C20H31NO2/c1-5-6-17(23-4)13-21-10-9-20(3)14(2)19(21)11-15-7-8-16(22)12-18(15)20/h7-8,12,14,17,19,22H,5-6,9-11,13H2,1-4H3/t14-,17-,19-,20-/m1/s1
InChIKeyCZRKUPUQUCOJIK-SJFSSXKUSA-N
XLogP3.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R,9S,13R)-1,13-dimethyl-10-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 3048353
(1R,9R,13R)-1,13-dimethyl-10-[(1-methylcyclopropyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 86580797
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1S,9S,13S)-1,13-dimethyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3036222
(1S,9R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 6328623
(1S,9S,13S)-10-(3-fluoropropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 134611799
(1R,9S,13R)-10-[2-(4-methoxyphenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048361
(1S,9S)-1,13-dimethyl-10-[(Z)-2-methylbut-2-enyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 169433586
(1S,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 76961759
5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile
CID 10854231
1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3058011
(1R,9R,13R)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 56843320

Frequently Asked Questions

What is the IUPAC name of (1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 10829312) is (1R,9R,13S)-10-[(2R)-2-methoxypentyl]-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,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CCC[C@H](CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C)OC.
What is the InChIKey of (1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is CZRKUPUQUCOJIK-SJFSSXKUSA-N. The full InChI is InChI=1S/C20H31NO2/c1-5-6-17(23-4)13-21-10-9-20(3)14(2)19(21)11-15-7-8-16(22)12-18(15)20/h7-8,12,14,17,19,22H,5-6,9-11,13H2,1-4H3/t14-,17-,19-,20-/m1/s1.
What are the key properties of (1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 317.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 10829312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).