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

C20H24N2O3 — CID 135035311

IUPACmethyl (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
SMILESC/C=C1/CN2CC[C@@]34c5ccccc5N[C@@H]3[C@]2(O)C[C@@H]1C4C(=O)OC
InChIInChI=1S/C20H24N2O3/c1-3-12-11-22-9-8-19-14-6-4-5-7-15(14)21-18(19)20(22,24)10-13(12)16(19)17(23)25-2/h3-7,13,16,18,21,24H,8-11H2,1-2H3/b12-3-/t13-,16?,18-,19-,20+/m0/s1
InChIKeyGQIPSWAKIHBPJT-DXNNBRHPSA-N
MW340.42 g/mol
LogP1.88
Rot. Bonds1

About 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

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 (PubChem CID 135035311) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID135035311
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl (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
SMILESC/C=C1/CN2CC[C@@]34c5ccccc5N[C@@H]3[C@]2(O)C[C@@H]1C4C(=O)OC
InChIInChI=1S/C20H24N2O3/c1-3-12-11-22-9-8-19-14-6-4-5-7-15(14)21-18(19)20(22,24)10-13(12)16(19)17(23)25-2/h3-7,13,16,18,21,24H,8-11H2,1-2H3/b12-3-/t13-,16?,18-,19-,20+/m0/s1
InChIKeyGQIPSWAKIHBPJT-DXNNBRHPSA-N
XLogP1.88
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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
(1S,9S,10R,11R,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 163050175
(1S,9S,10R,11R,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 14109800
(1S,9S,10S,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900305
(1S,9R,10R,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900299
methyl (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 21140476
methyl (1S,9S,10S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 10427389
methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate
CID 173447867
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,10S,13E,14R,16S)-13-ethylidene-11-hydroxy-16-(hydroxymethyl)-8,11-diazapentacyclo[10.3.1.110,14.01,9.02,7]heptadeca-2,4,6-triene-15-carboxylate
CID 25079215

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/CN2CC[C@@]34c5ccccc5N[C@@H]3[C@]2(O)C[C@@H]1C4C(=O)OC.
What is the InChIKey of 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?
The InChIKey is GQIPSWAKIHBPJT-DXNNBRHPSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-3-12-11-22-9-8-19-14-6-4-5-7-15(14)21-18(19)20(22,24)10-13(12)16(19)17(23)25-2/h3-7,13,16,18,21,24H,8-11H2,1-2H3/b12-3-/t13-,16?,18-,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 340.42 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135035311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).