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

C22H24N2O6 — CID 163104506

IUPACmethyl 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
SMILESCC=C1C2CC3C4=Nc5c(OC)cc(OC)cc5C4(C2C(=O)OC)C2C(O)ON3C12
InChIInChI=1S/C22H24N2O6/c1-5-10-11-8-13-19-22(15(11)20(25)29-4,16-18(10)24(13)30-21(16)26)12-6-9(27-2)7-14(28-3)17(12)23-19/h5-7,11,13,15-16,18,21,26H,8H2,1-4H3
InChIKeyIZJXWXGTDBFHQB-UHFFFAOYSA-N
MW412.44 g/mol
LogP1.73
Rot. Bonds3

About 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

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 (PubChem CID 163104506) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID163104506
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namemethyl 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
SMILESCC=C1C2CC3C4=Nc5c(OC)cc(OC)cc5C4(C2C(=O)OC)C2C(O)ON3C12
InChIInChI=1S/C22H24N2O6/c1-5-10-11-8-13-19-22(15(11)20(25)29-4,16-18(10)24(13)30-21(16)26)12-6-9(27-2)7-14(28-3)17(12)23-19/h5-7,11,13,15-16,18,21,26H,8H2,1-4H3
InChIKeyIZJXWXGTDBFHQB-UHFFFAOYSA-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 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 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 (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,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 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
[(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163042620
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
[(1R,10S,12R,14R,16S,17S,18S)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163042621
methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate
CID 67165242
methyl (1S,2R,4S)-4-methyl-2-(2,3,5-trimethoxyphenyl)cyclopentane-1-carboxylate
CID 68702303
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,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 (13E)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 14502838

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=C1C2CC3C4=Nc5c(OC)cc(OC)cc5C4(C2C(=O)OC)C2C(O)ON3C12.
What is the InChIKey of 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?
The InChIKey is IZJXWXGTDBFHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-5-10-11-8-13-19-22(15(11)20(25)29-4,16-18(10)24(13)30-21(16)26)12-6-9(27-2)7-14(28-3)17(12)23-19/h5-7,11,13,15-16,18,21,26H,8H2,1-4H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 163104506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).