(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C17H23NO2 — CID 54250759

IUPAC(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCOc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C17H23NO2/c1-20-16-9-11-8-14-12-4-2-3-5-17(12,6-7-18-14)13(11)10-15(16)19/h9-10,12,14,18-19H,2-8H2,1H3/t12-,14+,17+/m0/s1
InChIKeyQWOFAYOLCLFQIS-DXCKQFNASA-N
MW273.38 g/mol
LogP2.75
Rot. Bonds1

About (1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 54250759) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID54250759
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCOc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C17H23NO2/c1-20-16-9-11-8-14-12-4-2-3-5-17(12,6-7-18-14)13(11)10-15(16)19/h9-10,12,14,18-19H,2-8H2,1H3/t12-,14+,17+/m0/s1
InChIKeyQWOFAYOLCLFQIS-DXCKQFNASA-N
XLogP2.75
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501
(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 66959799
(1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 123488289
4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol
CID 66960731
(1R,9R)-4-methoxy-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 121267197
(1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid
CID 50914784
(1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
CID 161068856
(1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 50913026
(1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 123402373
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 54250759) is (1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is COc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.
What is the InChIKey of (1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is QWOFAYOLCLFQIS-DXCKQFNASA-N. The full InChI is InChI=1S/C17H23NO2/c1-20-16-9-11-8-14-12-4-2-3-5-17(12,6-7-18-14)13(11)10-15(16)19/h9-10,12,14,18-19H,2-8H2,1H3/t12-,14+,17+/m0/s1.
What are the key properties of (1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 273.38 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 54250759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).