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

C20H20N2O4 — CID 21161053

IUPACmethyl (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
SMILESC/C=C1/C2[C@@H]3[C@@H](O)ON2[C@H]2C[C@@H]1C(C(=O)OC)[C@]31C2=Nc2ccccc21
InChIInChI=1S/C20H20N2O4/c1-3-9-10-8-13-17-20(14(10)18(23)25-2,11-6-4-5-7-12(11)21-17)15-16(9)22(13)26-19(15)24/h3-7,10,13-16,19,24H,8H2,1-2H3/b9-3+/t10-,13-,14?,15+,16?,19-,20-/m0/s1
InChIKeyRTKCXWGAPBPXSB-QMKJAZMISA-N
MW352.39 g/mol
LogP1.71
Rot. Bonds1

About 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

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 (PubChem CID 21161053) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID21161053
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl (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
SMILESC/C=C1/C2[C@@H]3[C@@H](O)ON2[C@H]2C[C@@H]1C(C(=O)OC)[C@]31C2=Nc2ccccc21
InChIInChI=1S/C20H20N2O4/c1-3-9-10-8-13-17-20(14(10)18(23)25-2,11-6-4-5-7-12(11)21-17)15-16(9)22(13)26-19(15)24/h3-7,10,13-16,19,24H,8H2,1-2H3/b9-3+/t10-,13-,14?,15+,16?,19-,20-/m0/s1
InChIKeyRTKCXWGAPBPXSB-QMKJAZMISA-N
XLogP1.71
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 (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,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,10S,13E,14R,16S)-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 25079215
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
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-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 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 (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate
CID 15287515
[(13E)-13-ethylidene-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 5479057
[(10S,12R,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 131676012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/C2[C@@H]3[C@@H](O)ON2[C@H]2C[C@@H]1C(C(=O)OC)[C@]31C2=Nc2ccccc21.
What is the InChIKey of 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?
The InChIKey is RTKCXWGAPBPXSB-QMKJAZMISA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-9-10-8-13-17-20(14(10)18(23)25-2,11-6-4-5-7-12(11)21-17)15-16(9)22(13)26-19(15)24/h3-7,10,13-16,19,24H,8H2,1-2H3/b9-3+/t10-,13-,14?,15+,16?,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 352.39 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21161053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).