[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate

C22H26N2O5 — CID 130439280

IUPAC[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4cnco4)CC(C)[C@@]31CCN(C)C2
InChIInChI=1S/C22H26N2O5/c1-13-8-15(28-21(25)17-10-23-12-27-17)9-18-22(13)6-7-24(2)11-14-4-5-16(26-3)20(29-18)19(14)22/h4-5,10,12-13,15,18H,6-9,11H2,1-3H3/t13?,15-,18?,22+/m0/s1
InChIKeySRNZLQAFIOUIKC-HORRMZQXSA-N
MW398.46 g/mol
LogP3.17
Rot. Bonds3

About [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate

[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate (PubChem CID 130439280) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate
PubChem CID130439280
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4cnco4)CC(C)[C@@]31CCN(C)C2
InChIInChI=1S/C22H26N2O5/c1-13-8-15(28-21(25)17-10-23-12-27-17)9-18-22(13)6-7-24(2)11-14-4-5-16(26-3)20(29-18)19(14)22/h4-5,10,12-13,15,18H,6-9,11H2,1-3H3/t13?,15-,18?,22+/m0/s1
InChIKeySRNZLQAFIOUIKC-HORRMZQXSA-N
XLogP3.17
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate with MolForge

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Related Compounds

[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate
CID 130439235
[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] acetate
CID 70948487
[(1S,12S,14S)-9-methoxy-4,17-dimethyl-11-oxa-4-azatetracyclo[8.7.1.01,12.06,18]octadeca-6(18),7,9-trien-14-yl] butanoate
CID 130438464
[(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate
CID 70961960
[(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
[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 70948475
(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
[(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
[(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
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate?
The IUPAC name of [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate (CID 130439280) is [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate.
What is the SMILES notation for [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate?
The canonical SMILES for [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate is COc1ccc2c3c1OC1C[C@@H](OC(=O)c4cnco4)CC(C)[C@@]31CCN(C)C2.
What is the InChIKey of [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate?
The InChIKey is SRNZLQAFIOUIKC-HORRMZQXSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13-8-15(28-21(25)17-10-23-12-27-17)9-18-22(13)6-7-24(2)11-14-4-5-16(26-3)20(29-18)19(14)22/h4-5,10,12-13,15,18H,6-9,11H2,1-3H3/t13?,15-,18?,22+/m0/s1.
What are the key properties of [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate?
[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate is sourced from PubChem (CID 130439280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).