ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate

C18H19NO5 — CID 53255123

IUPACethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2[C@@H](OC)OC(=O)[C@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C18H19NO5/c1-3-23-17(21)15-13-12(16(20)24-18(13)22-2)14-11-7-5-4-6-10(11)8-9-19(14)15/h4-9,12-15,18H,3H2,1-2H3/t12-,13+,14-,15+,18+/m1/s1
InChIKeyYUPJQGMYOMAVCT-JSEZXORMSA-N
MW329.35 g/mol
LogP1.72
Rot. Bonds3

About ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate

ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate (PubChem CID 53255123) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
PubChem CID53255123
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Nameethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2[C@@H](OC)OC(=O)[C@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C18H19NO5/c1-3-23-17(21)15-13-12(16(20)24-18(13)22-2)14-11-7-5-4-6-10(11)8-9-19(14)15/h4-9,12-15,18H,3H2,1-2H3/t12-,13+,14-,15+,18+/m1/s1
InChIKeyYUPJQGMYOMAVCT-JSEZXORMSA-N
XLogP1.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate with MolForge

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Related Compounds

ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 53253524
ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
CID 6588000
(1R,2R,3R,13S,14S,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11870359
methyl (1S,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 7472228
(1S,11S,12R,16R)-11-acetyl-14-benzyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98893787
methyl (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 6354723
methyl 2-[(1S,11S,12R,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
CID 98300177
(1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11873823
13,15-dioxo-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 5177392
(1S,2S,3S,13R,14R,16S)-3-(3,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 129375213
(1S,11S,12R,16S)-11-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357781
11-acetyl-14-(2-phenylethyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4561938

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?
The IUPAC name of ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate (CID 53255123) is ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate.
What is the SMILES notation for ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?
The canonical SMILES for ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate is CCOC(=O)[C@@H]1[C@H]2[C@@H](OC)OC(=O)[C@H]2[C@H]2c3ccccc3C=CN12.
What is the InChIKey of ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?
The InChIKey is YUPJQGMYOMAVCT-JSEZXORMSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-23-17(21)15-13-12(16(20)24-18(13)22-2)14-11-7-5-4-6-10(11)8-9-19(14)15/h4-9,12-15,18H,3H2,1-2H3/t12-,13+,14-,15+,18+/m1/s1.
What are the key properties of ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?
ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate is sourced from PubChem (CID 53255123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).