methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

C22H24N2O5 — CID 162903454

IUPACmethyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
SMILESCC=C1CN2C3CC45c6ccccc6NC4(O3)C2(OC)CC1C5(C=O)C(=O)OC
InChIInChI=1S/C22H24N2O5/c1-4-13-11-24-17-10-20-14-7-5-6-8-16(14)23-22(20,29-17)21(24,28-3)9-15(13)19(20,12-25)18(26)27-2/h4-8,12,15,17,23H,9-11H2,1-3H3
InChIKeyLIWGLODAWURWOU-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.79
Rot. Bonds3

About methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate (PubChem CID 162903454) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate.

Molecular Properties

Compound Namemethyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
PubChem CID162903454
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namemethyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
SMILESCC=C1CN2C3CC45c6ccccc6NC4(O3)C2(OC)CC1C5(C=O)C(=O)OC
InChIInChI=1S/C22H24N2O5/c1-4-13-11-24-17-10-20-14-7-5-6-8-16(14)23-22(20,29-17)21(24,28-3)9-15(13)19(20,12-25)18(26)27-2/h4-8,12,15,17,23H,9-11H2,1-3H3
InChIKeyLIWGLODAWURWOU-UHFFFAOYSA-N
XLogP1.79
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate with MolForge

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Related Compounds

methyl (1R,9S,11S,14E,15R,17S,19S)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 125115529
methyl (1R,9S,11S,14E,15S,17S,19S)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162848155
methyl (9S,11R,14R,15S,16E)-16-ethylidene-12,20-dioxa-2,18-diazaheptacyclo[9.8.1.115,19.01,9.03,8.09,14.013,18]henicosa-3,5,7-triene-14-carboxylate
CID 134838547
methyl (1R,2R,15E,16R)-15-ethylidene-18-hydroxy-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate
CID 137325442
methyl (1R,9S,11R,14E,15R,17S)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 46866082
methyl (1R,11S,14E,15S,17S)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 21126278
methyl (1R,9S,10S,12S,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
CID 162963080
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-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 163186991
methyl (1S,9S,10S,12S,13E,18R)-13-ethylidene-9-hydroxy-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,15-tetraene-18-carboxylate
CID 177403543
methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
CID 162946995
methyl 9-ethylidene-2-(hydroxymethyl)-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 624294
methyl 5-ethylidene-10-hydroxy-13-methyl-11-oxa-3,13-diazahexacyclo[10.7.1.01,10.03,8.06,20.014,19]icosa-14,16,18-triene-20-carboxylate
CID 162935108

Frequently Asked Questions

What is the IUPAC name of methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
The IUPAC name of methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate (CID 162903454) is methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate.
What is the SMILES notation for methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
The canonical SMILES for methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate is CC=C1CN2C3CC45c6ccccc6NC4(O3)C2(OC)CC1C5(C=O)C(=O)OC.
What is the InChIKey of methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
The InChIKey is LIWGLODAWURWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-13-11-24-17-10-20-14-7-5-6-8-16(14)23-22(20,29-17)21(24,28-3)9-15(13)19(20,12-25)18(26)27-2/h4-8,12,15,17,23H,9-11H2,1-3H3.
What are the key properties of methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate?
methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-ethylidene-19-formyl-17-methoxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate is sourced from PubChem (CID 162903454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).