(1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C18H25NO — CID 90674406

IUPAC(1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC=CCN1CC[C@]2(CC)c3cc(O)ccc3CC1[C@@H]2C
InChIInChI=1S/C18H25NO/c1-4-9-19-10-8-18(5-2)13(3)17(19)11-14-6-7-15(20)12-16(14)18/h4,6-7,12-13,17,20H,1,5,8-11H2,2-3H3/t13-,17?,18-/m0/s1
InChIKeyDVLZNYFUUUDCOL-VCMPKCBFSA-N
MW271.40 g/mol
LogP3.49
Rot. Bonds3

About (1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 90674406) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
PubChem CID90674406
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
SMILESC=CCN1CC[C@]2(CC)c3cc(O)ccc3CC1[C@@H]2C
InChIInChI=1S/C18H25NO/c1-4-9-19-10-8-18(5-2)13(3)17(19)11-14-6-7-15(20)12-16(14)18/h4,6-7,12-13,17,20H,1,5,8-11H2,2-3H3/t13-,17?,18-/m0/s1
InChIKeyDVLZNYFUUUDCOL-VCMPKCBFSA-N
XLogP3.49
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.49
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,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,13S)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048844
5,5-diethyl-1-prop-2-enyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol
CID 21436185
(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
(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
(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-[2-(dimethylamino)ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 131985527
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
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,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,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

Frequently Asked Questions

What is the IUPAC name of (1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 90674406) is (1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is C=CCN1CC[C@]2(CC)c3cc(O)ccc3CC1[C@@H]2C.
What is the InChIKey of (1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
The InChIKey is DVLZNYFUUUDCOL-VCMPKCBFSA-N. The full InChI is InChI=1S/C18H25NO/c1-4-9-19-10-8-18(5-2)13(3)17(19)11-14-6-7-15(20)12-16(14)18/h4,6-7,12-13,17,20H,1,5,8-11H2,2-3H3/t13-,17?,18-/m0/s1.
What are the key properties of (1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?
(1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 271.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-1-ethyl-13-methyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 90674406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).