17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene

C17H21NO3 — CID 625513

IUPAC17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene
SMILESCOC1CCCC2N3CCC12c1cc2c(cc1C3)OCO2
InChIInChI=1S/C17H21NO3/c1-19-16-4-2-3-15-17(16)5-6-18(15)9-11-7-13-14(8-12(11)17)21-10-20-13/h7-8,15-16H,2-6,9-10H2,1H3
InChIKeyKJGGQGQQHMLEPP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.44
Rot. Bonds1

About 17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene

17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene (PubChem CID 625513) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene.

Molecular Properties

Compound Name17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene
PubChem CID625513
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene
SMILESCOC1CCCC2N3CCC12c1cc2c(cc1C3)OCO2
InChIInChI=1S/C17H21NO3/c1-19-16-4-2-3-15-17(16)5-6-18(15)9-11-7-13-14(8-12(11)17)21-10-20-13/h7-8,15-16H,2-6,9-10H2,1H3
InChIKeyKJGGQGQQHMLEPP-UHFFFAOYSA-N
XLogP2.44
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,13S,16S,17R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate
CID 52937386
5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-17-ol
CID 623127
(1S,13S,15R,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-ol
CID 163038655
(1S,13R,16S,17S)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
CID 162893618
(1R,13S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol
CID 101147065
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 102125341
(1R,13S,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 22295540
[(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 22213304
(1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
CID 162966368
5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-18-ol
CID 623203
(1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
CID 25052935
[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
CID 22213266

Frequently Asked Questions

What is the IUPAC name of 17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene?
The IUPAC name of 17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene (CID 625513) is 17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene.
What is the SMILES notation for 17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene?
The canonical SMILES for 17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene is COC1CCCC2N3CCC12c1cc2c(cc1C3)OCO2.
What is the InChIKey of 17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene?
The InChIKey is KJGGQGQQHMLEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-19-16-4-2-3-15-17(16)5-6-18(15)9-11-7-13-14(8-12(11)17)21-10-20-13/h7-8,15-16H,2-6,9-10H2,1H3.
What are the key properties of 17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene?
17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene has a molecular weight of 287.36 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene is sourced from PubChem (CID 625513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).