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

C21H24N2O4 — CID 137325442

IUPACmethyl (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
SMILESC/C=C1/CN2CCC34c5ccccc5N[C@@]23[C@H]2C[C@H]1C4(C(=O)OC)C(O)O2
InChIInChI=1S/C21H24N2O4/c1-3-12-11-23-9-8-19-13-6-4-5-7-15(13)22-21(19,23)16-10-14(12)20(19,17(24)26-2)18(25)27-16/h3-7,14,16,18,22,25H,8-11H2,1-2H3/b12-3-/t14-,16-,18?,19?,20?,21+/m1/s1
InChIKeyWOGDQOSWBXSHSL-TVEHPIPOSA-N
MW368.43 g/mol
LogP1.61
Rot. Bonds1

About 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

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 (PubChem CID 137325442) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID137325442
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (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
SMILESC/C=C1/CN2CCC34c5ccccc5N[C@@]23[C@H]2C[C@H]1C4(C(=O)OC)C(O)O2
InChIInChI=1S/C21H24N2O4/c1-3-12-11-23-9-8-19-13-6-4-5-7-15(13)22-21(19,23)16-10-14(12)20(19,17(24)26-2)18(25)27-16/h3-7,14,16,18,22,25H,8-11H2,1-2H3/b12-3-/t14-,16-,18?,19?,20?,21+/m1/s1
InChIKeyWOGDQOSWBXSHSL-TVEHPIPOSA-N
XLogP1.61
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (1R,2S,10S,16S,17R,18S)-15-ethylidene-18-hydroxy-3-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate
CID 162937613
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 (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,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 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
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
methyl 13-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 162980957
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 (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 (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,9S,10R,12R,13E)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 135035311

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/CN2CCC34c5ccccc5N[C@@]23[C@H]2C[C@H]1C4(C(=O)OC)C(O)O2.
What is the InChIKey of 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?
The InChIKey is WOGDQOSWBXSHSL-TVEHPIPOSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-12-11-23-9-8-19-13-6-4-5-7-15(13)22-21(19,23)16-10-14(12)20(19,17(24)26-2)18(25)27-16/h3-7,14,16,18,22,25H,8-11H2,1-2H3/b12-3-/t14-,16-,18?,19?,20?,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 368.43 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137325442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).