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

C22H28N2O4 — CID 102477412

IUPACmethyl (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
SMILESC/C=C1/C[N+]2([O-])CC[C@@]34c5ccc(OC)cc5N(C)[C@H]3[C@@H]2C[C@@H]1[C@H]4C(=O)OC
InChIInChI=1S/C22H28N2O4/c1-5-13-12-24(26)9-8-22-16-7-6-14(27-3)10-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)28-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5-/t15-,18-,19-,20-,22-,24?/m0/s1
InChIKeyBFJPLEYDDJAMHY-SFXJXQFTSA-N
MW384.48 g/mol
LogP2.61
Rot. Bonds2

About 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

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 (PubChem CID 102477412) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID102477412
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl (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
SMILESC/C=C1/C[N+]2([O-])CC[C@@]34c5ccc(OC)cc5N(C)[C@H]3[C@@H]2C[C@@H]1[C@H]4C(=O)OC
InChIInChI=1S/C22H28N2O4/c1-5-13-12-24(26)9-8-22-16-7-6-14(27-3)10-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)28-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5-/t15-,18-,19-,20-,22-,24?/m0/s1
InChIKeyBFJPLEYDDJAMHY-SFXJXQFTSA-N
XLogP2.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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 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,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 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
methyl (13Z)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate
CID 177400110
methyl (1R,9R,10S,12S,13E)-13-ethylidene-4-[(8R,13E,14S,16S,17R)-13-ethylidene-18-methoxycarbonyl-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-trien-17-yl]-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 5459048
(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 2-(4-chlorophenyl)-4-hydroxy-7-methoxy-1-methyl-2,3-dihydroquinoline-4-carboxylate
CID 10926522
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
1-(2-formyl-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117313804

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/C[N+]2([O-])CC[C@@]34c5ccc(OC)cc5N(C)[C@H]3[C@@H]2C[C@@H]1[C@H]4C(=O)OC.
What is the InChIKey of 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?
The InChIKey is BFJPLEYDDJAMHY-SFXJXQFTSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-13-12-24(26)9-8-22-16-7-6-14(27-3)10-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)28-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5-/t15-,18-,19-,20-,22-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 384.48 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102477412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).