methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate

C22H24N2O6 — CID 163021083

IUPACmethyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate
SMILESC/C=C1\[C@@H]2[C@H]3[C@H](O)ON2[C@H]2C[C@@H]1[C@@H](C(=O)OC)[C@]31C2=Nc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H24N2O6/c1-5-9-10-6-13-19-22(16(10)20(25)29-4,17-18(9)24(13)30-21(17)26)11-7-14(27-2)15(28-3)8-12(11)23-19/h5,7-8,10,13,16-18,21,26H,6H2,1-4H3/b9-5-/t10-,13-,16-,17-,18+,21+,22-/m0/s1
InChIKeyWDGIAEBXIRAMKS-PDFOBUJOSA-N
MW412.44 g/mol
LogP1.73
Rot. Bonds3

About methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate

methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate (PubChem CID 163021083) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate
PubChem CID163021083
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namemethyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate
SMILESC/C=C1\[C@@H]2[C@H]3[C@H](O)ON2[C@H]2C[C@@H]1[C@@H](C(=O)OC)[C@]31C2=Nc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H24N2O6/c1-5-9-10-6-13-19-22(16(10)20(25)29-4,17-18(9)24(13)30-21(17)26)11-7-14(27-2)15(28-3)8-12(11)23-19/h5,7-8,10,13,16-18,21,26H,6H2,1-4H3/b9-5-/t10-,13-,16-,17-,18+,21+,22-/m0/s1
InChIKeyWDGIAEBXIRAMKS-PDFOBUJOSA-N
XLogP1.73
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate with MolForge

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Related Compounds

methyl (1R,10S,12R,13E,17S,18R)-13-ethylidene-17-hydroxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate
CID 21161053
methyl 13-ethylidene-17-hydroxy-4,6-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2(7),3,5,8-tetraene-19-carboxylate
CID 163104506
methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 74030970
methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 101288210
methyl (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 21140476
methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
CID 163195340
methyl (1R,2E,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate
CID 163185768
methyl (1R,7S,8S,10S)-7-(6,7-dimethoxyquinolin-4-yl)-2-ethylidene-6-oxa-4-azatricyclo[5.2.1.04,8]decane-10-carboxylate
CID 162964122
methyl (1R,10S,13E,16S)-13-ethylidene-16-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 102004590
methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162937126
methyl (1R,9R,11S,15R,17S,19S)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162937128
methyl (1R,10S,12R,13E,14R,15R,16R)-13-ethylidene-11-hydroxy-16-(hydroxymethyl)-8,11-diazapentacyclo[10.3.1.110,14.01,9.02,7]heptadeca-2,4,6-triene-15-carboxylate
CID 177410515

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate?
The IUPAC name of methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate (CID 163021083) is methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate.
What is the SMILES notation for methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate?
The canonical SMILES for methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate is C/C=C1\[C@@H]2[C@H]3[C@H](O)ON2[C@H]2C[C@@H]1[C@@H](C(=O)OC)[C@]31C2=Nc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate?
The InChIKey is WDGIAEBXIRAMKS-PDFOBUJOSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-5-9-10-6-13-19-22(16(10)20(25)29-4,17-18(9)24(13)30-21(17)26)11-7-14(27-2)15(28-3)8-12(11)23-19/h5,7-8,10,13,16-18,21,26H,6H2,1-4H3/b9-5-/t10-,13-,16-,17-,18+,21+,22-/m0/s1.
What are the key properties of methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate?
methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10S,12R,13Z,14S,17R,18S,19R)-13-ethylidene-17-hydroxy-4,5-dimethoxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate is sourced from PubChem (CID 163021083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).