(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine

C18H28N2O — CID 126665191

IUPAC(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
SMILESCCCN[C@@H]1[C@H]2Cc3ccc(OC)cc3[C@]1(C)CCN2C
InChIInChI=1S/C18H28N2O/c1-5-9-19-17-16-11-13-6-7-14(21-4)12-15(13)18(17,2)8-10-20(16)3/h6-7,12,16-17,19H,5,8-11H2,1-4H3/t16-,17-,18+/m1/s1
InChIKeyOMLAXWXNOSASMN-KURKYZTESA-N
MW288.44 g/mol
LogP2.58
Rot. Bonds4

About (1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine

(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine (PubChem CID 126665191) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is (1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine.

Molecular Properties

Compound Name(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
PubChem CID126665191
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
SMILESCCCN[C@@H]1[C@H]2Cc3ccc(OC)cc3[C@]1(C)CCN2C
InChIInChI=1S/C18H28N2O/c1-5-9-19-17-16-11-13-6-7-14(21-4)12-15(13)18(17,2)8-10-20(16)3/h6-7,12,16-17,19H,5,8-11H2,1-4H3/t16-,17-,18+/m1/s1
InChIKeyOMLAXWXNOSASMN-KURKYZTESA-N
XLogP2.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
(8R,9R,10R)-5-methoxy-8,11-dimethyl-N-propyl-11-azatetracyclo[6.4.1.01,10.02,7]trideca-2(7),3,5-trien-9-amine
CID 118507252
1-[(1R)-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]piperidin-4-amine
CID 90122807
(9R,10R)-5-methoxy-8,11-dimethyl-N-propyl-11-azatetracyclo[6.4.1.01,10.02,7]trideca-2(7),3,5-trien-9-amine
CID 144958107
(1R,9R,13S)-10-(cyclopropylmethyl)-4-methoxy-N,1-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 90122726
(1S,13R)-1,13-diethyl-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90679103
(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507351
(9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 140641094
(1S,9R,13R)-1,10-dimethyl-13-(2-thiophen-2-ylethylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90123232
1-[4-[[[(1R,9R,13R)-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 118507362
(1R,9R,10S)-4-methoxy-12,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118583905
(1S,9R,13S)-1,10-dimethyl-13-[2-(4-methylsulfonylphenyl)ethylamino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665188

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine?
The IUPAC name of (1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine (CID 126665191) is (1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine.
What is the SMILES notation for (1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine?
The canonical SMILES for (1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine is CCCN[C@@H]1[C@H]2Cc3ccc(OC)cc3[C@]1(C)CCN2C.
What is the InChIKey of (1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine?
The InChIKey is OMLAXWXNOSASMN-KURKYZTESA-N. The full InChI is InChI=1S/C18H28N2O/c1-5-9-19-17-16-11-13-6-7-14(21-4)12-15(13)18(17,2)8-10-20(16)3/h6-7,12,16-17,19H,5,8-11H2,1-4H3/t16-,17-,18+/m1/s1.
What are the key properties of (1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine?
(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine has a molecular weight of 288.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine is sourced from PubChem (CID 126665191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).