(1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene

C19H25NO2 — CID 58872807

IUPAC(1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
SMILESCOc1cc(C)c2c3c1O[C@H]1CC(C)C=C[C@@]31CCN(C)C2
InChIInChI=1S/C19H25NO2/c1-12-5-6-19-7-8-20(3)11-14-13(2)10-15(21-4)18(17(14)19)22-16(19)9-12/h5-6,10,12,16H,7-9,11H2,1-4H3/t12?,16-,19-/m0/s1
InChIKeyPKGBFTZBSJOJHS-MEUUCOCJSA-N
MW299.41 g/mol
LogP3.43
Rot. Bonds1

About (1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene

(1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene (PubChem CID 58872807) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene.

Molecular Properties

Compound Name(1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
PubChem CID58872807
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
SMILESCOc1cc(C)c2c3c1O[C@H]1CC(C)C=C[C@@]31CCN(C)C2
InChIInChI=1S/C19H25NO2/c1-12-5-6-19-7-8-20(3)11-14-13(2)10-15(21-4)18(17(14)19)22-16(19)9-12/h5-6,10,12,16H,7-9,11H2,1-4H3/t12?,16-,19-/m0/s1
InChIKeyPKGBFTZBSJOJHS-MEUUCOCJSA-N
XLogP3.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene with MolForge

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Related Compounds

CID 159072270
CID 159072270
(1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol
CID 58966793
(5S,12R)-9-methoxy-4,5,7-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146030829
(12R,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-amine
CID 173120379
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
[(1R,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] hydrogen sulfite
CID 59825486
(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 163865814
(1S)-14-methoxy-4,8,9-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene;molecular iodine
CID 159895533
(1R,12R,14S)-7-bromo-9-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 58645946
[(1R,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] sulfite
CID 59825485

Frequently Asked Questions

What is the IUPAC name of (1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene?
The IUPAC name of (1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene (CID 58872807) is (1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene.
What is the SMILES notation for (1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene?
The canonical SMILES for (1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene is COc1cc(C)c2c3c1O[C@H]1CC(C)C=C[C@@]31CCN(C)C2.
What is the InChIKey of (1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene?
The InChIKey is PKGBFTZBSJOJHS-MEUUCOCJSA-N. The full InChI is InChI=1S/C19H25NO2/c1-12-5-6-19-7-8-20(3)11-14-13(2)10-15(21-4)18(17(14)19)22-16(19)9-12/h5-6,10,12,16H,7-9,11H2,1-4H3/t12?,16-,19-/m0/s1.
What are the key properties of (1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene?
(1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene has a molecular weight of 299.41 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene is sourced from PubChem (CID 58872807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).