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

C22H26N2O4 — CID 162935108

IUPACmethyl 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
SMILESCC=C1CN2CC34c5ccccc5N(C)C5OC3(O)CC2CC1C54C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-4-13-11-24-12-20-15-7-5-6-8-17(15)23(2)18-22(20,19(25)27-3)16(13)9-14(24)10-21(20,26)28-18/h4-8,14,16,18,26H,9-12H2,1-3H3
InChIKeyMKPJEHXIEORFKN-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.63
Rot. Bonds1

About 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

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 (PubChem CID 162935108) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162935108
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 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
SMILESCC=C1CN2CC34c5ccccc5N(C)C5OC3(O)CC2CC1C54C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-4-13-11-24-12-20-15-7-5-6-8-17(15)23(2)18-22(20,19(25)27-3)16(13)9-14(24)10-21(20,26)28-18/h4-8,14,16,18,26H,9-12H2,1-3H3
InChIKeyMKPJEHXIEORFKN-UHFFFAOYSA-N
XLogP1.63
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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,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 13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162818751
methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162859392
methyl (9S,10S,12S,13E,16S,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 134716704
methyl (13Z)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 5364058
methyl 18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 541345
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 (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,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 102116997
methyl 18-acetyloxy-13-ethylidene-8-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 74412733

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=C1CN2CC34c5ccccc5N(C)C5OC3(O)CC2CC1C54C(=O)OC.
What is the InChIKey of 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?
The InChIKey is MKPJEHXIEORFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-13-11-24-12-20-15-7-5-6-8-17(15)23(2)18-22(20,19(25)27-3)16(13)9-14(24)10-21(20,26)28-18/h4-8,14,16,18,26H,9-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 382.46 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162935108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).