4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C19H23NO3 — CID 628652

IUPAC4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2C3Cc4ccc(OC)cc4C2(CCN3C)CC1=O
InChIInChI=1S/C19H23NO3/c1-20-7-6-19-11-17(21)18(23-3)10-15(19)16(20)8-12-4-5-13(22-2)9-14(12)19/h4-5,9-10,15-16H,6-8,11H2,1-3H3
InChIKeyVLDJRQIRMLBFDB-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.31
Rot. Bonds2

About 4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 628652) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID628652
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2C3Cc4ccc(OC)cc4C2(CCN3C)CC1=O
InChIInChI=1S/C19H23NO3/c1-20-7-6-19-11-17(21)18(23-3)10-15(19)16(20)8-12-4-5-13(22-2)9-14(12)19/h4-5,9-10,15-16H,6-8,11H2,1-3H3
InChIKeyVLDJRQIRMLBFDB-UHFFFAOYSA-N
XLogP2.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 14698185
(1R,9S,10S)-3-[8-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxy]octoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 57400149
(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
(9R,10R)-4-methoxy-17-methyl-12-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 163661563
1-[(1S,9R,10S)-4-methoxy-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanone
CID 118583907
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene
CID 98522553
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde
CID 13316688
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol;3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 157390886
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R,9R,10R,13S)-4-methoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22212557

Frequently Asked Questions

What is the IUPAC name of 4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of 4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 628652) is 4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for 4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for 4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=CC2C3Cc4ccc(OC)cc4C2(CCN3C)CC1=O.
What is the InChIKey of 4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is VLDJRQIRMLBFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-20-7-6-19-11-17(21)18(23-3)10-15(19)16(20)8-12-4-5-13(22-2)9-14(12)19/h4-5,9-10,15-16H,6-8,11H2,1-3H3.
What are the key properties of 4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 313.40 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 628652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).