1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C20H29NO — CID 3058011

IUPAC1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCC(C)=CCCN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIInChI=1S/C20H29NO/c1-14(2)6-5-10-21-11-9-20(4)15(3)19(21)12-16-7-8-17(22)13-18(16)20/h6-8,13,15,19,22H,5,9-12H2,1-4H3
InChIKeyUMHNUFPNTBEAFE-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.27
Rot. Bonds3

About 1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 3058011) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID3058011
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESCC(C)=CCCN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIInChI=1S/C20H29NO/c1-14(2)6-5-10-21-11-9-20(4)15(3)19(21)12-16-7-8-17(22)13-18(16)20/h6-8,13,15,19,22H,5,9-12H2,1-4H3
InChIKeyUMHNUFPNTBEAFE-UHFFFAOYSA-N
XLogP4.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 172863882
(1R,9R,14R)-1,14-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 6602200
(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
(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
(1S,9S,14R)-1,14-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;hydrochloride
CID 3040048
(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
(1R,9R,13R)-10-hex-5-enyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10640564
(1S,13R)-10-hex-5-enyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10108790
1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 87843074
(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,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

Frequently Asked Questions

What is the IUPAC name of 1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of 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) is 1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for 1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for 1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CC(C)=CCCN1CCC2(C)c3cc(O)ccc3CC1C2C.
What is the InChIKey of 1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is UMHNUFPNTBEAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-14(2)6-5-10-21-11-9-20(4)15(3)19(21)12-16-7-8-17(22)13-18(16)20/h6-8,13,15,19,22H,5,9-12H2,1-4H3.
What are the key properties of 1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 299.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-dimethyl-10-(4-methylpent-3-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 3058011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).