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

C22H28N2O3 — CID 14502838

IUPACmethyl (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
SMILESC/C=C1/CN2CCC34c5cc(OC)ccc5N(C)C23CCC1C4C(=O)OC
InChIInChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5-
InChIKeyLEWDAIUYDSBFND-RZNTYIFUSA-N
MW368.48 g/mol
LogP2.94
Rot. Bonds2

About 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

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 (PubChem CID 14502838) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID14502838
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namemethyl (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
SMILESC/C=C1/CN2CCC34c5cc(OC)ccc5N(C)C23CCC1C4C(=O)OC
InChIInChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5-
InChIKeyLEWDAIUYDSBFND-RZNTYIFUSA-N
XLogP2.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl (1R,9R,12R,18S)-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 162903042
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
methyl (1R,9R,10S,12R,13E,18R)-13-ethylidene-5-methoxy-8-methyl-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 102477412
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 (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,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 163012014
(1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol
CID 162999296
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate
CID 46229160
1-(2-formyl-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117313804
methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate
CID 171356455
5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
CID 113305090

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/CN2CCC34c5cc(OC)ccc5N(C)C23CCC1C4C(=O)OC.
What is the InChIKey of 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?
The InChIKey is LEWDAIUYDSBFND-RZNTYIFUSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5-.
What are the key properties of 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?
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 has a molecular weight of 368.48 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14502838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).