[(1S,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] 1-methyl-4H-pyridine-3-carboxylate

C24H28N2O4 — CID 58966772

IUPAC[(1S,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] 1-methyl-4H-pyridine-3-carboxylate
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)C4=CN(C)C=CC4)C=C[C@@]31CCN(C)C2
InChIInChI=1S/C24H28N2O4/c1-25-11-4-5-17(15-25)23(27)29-18-8-9-24-10-12-26(2)14-16-6-7-19(28-3)22(21(16)24)30-20(24)13-18/h4,6-9,11,15,18,20H,5,10,12-14H2,1-3H3/t18-,20-,24-/m0/s1
InChIKeyCHLITJGWTCLAET-WXVUKLJWSA-N
MW408.50 g/mol
LogP3.13
Rot. Bonds3

About [(1S,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] 1-methyl-4H-pyridine-3-carboxylate

[(1S,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] 1-methyl-4H-pyridine-3-carboxylate (PubChem CID 58966772) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(1S,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] 1-methyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,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] 1-methyl-4H-pyridine-3-carboxylate
PubChem CID58966772
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[(1S,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] 1-methyl-4H-pyridine-3-carboxylate
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)C4=CN(C)C=CC4)C=C[C@@]31CCN(C)C2
InChIInChI=1S/C24H28N2O4/c1-25-11-4-5-17(15-25)23(27)29-18-8-9-24-10-12-26(2)14-16-6-7-19(28-3)22(21(16)24)30-20(24)13-18/h4,6-9,11,15,18,20H,5,10,12-14H2,1-3H3/t18-,20-,24-/m0/s1
InChIKeyCHLITJGWTCLAET-WXVUKLJWSA-N
XLogP3.13
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,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] 1-methyl-4H-pyridine-3-carboxylate with MolForge

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Related Compounds

[(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] propanoate
CID 16667186
[(1S,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] 2-amino-3-methylbutanoate
CID 70368425
[(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
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
[(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
[(1S,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] N-(1-phenylethyl)carbamate
CID 58027987
5-O-tert-butyl 1-O-[(1S,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] pentanedioate
CID 58235480
[(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] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 16666594
[(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-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 44594954
N-[(2R)-1-[[(1S,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]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid
CID 58235497
[(1S,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] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 71317036
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,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] 1-methyl-4H-pyridine-3-carboxylate?
The IUPAC name of [(1S,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] 1-methyl-4H-pyridine-3-carboxylate (CID 58966772) is [(1S,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] 1-methyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for [(1S,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] 1-methyl-4H-pyridine-3-carboxylate?
The canonical SMILES for [(1S,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] 1-methyl-4H-pyridine-3-carboxylate is COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)C4=CN(C)C=CC4)C=C[C@@]31CCN(C)C2.
What is the InChIKey of [(1S,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] 1-methyl-4H-pyridine-3-carboxylate?
The InChIKey is CHLITJGWTCLAET-WXVUKLJWSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-25-11-4-5-17(15-25)23(27)29-18-8-9-24-10-12-26(2)14-16-6-7-19(28-3)22(21(16)24)30-20(24)13-18/h4,6-9,11,15,18,20H,5,10,12-14H2,1-3H3/t18-,20-,24-/m0/s1.
What are the key properties of [(1S,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] 1-methyl-4H-pyridine-3-carboxylate?
[(1S,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] 1-methyl-4H-pyridine-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,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] 1-methyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 58966772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).