methyl (1R,10S,12R,13E,14R,15R,16R)-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

C20H24N2O4 — CID 177410515

IUPACmethyl (1R,10S,12R,13E,14R,15R,16R)-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
SMILESC/C=C1\[C@@H]2C[C@H]3C4Nc5ccccc5[C@]4([C@@H]2C(=O)OC)[C@@H](CO)[C@H]1N3O
InChIInChI=1S/C20H24N2O4/c1-3-10-11-8-15-18-20(16(11)19(24)26-2,13(9-23)17(10)22(15)25)12-6-4-5-7-14(12)21-18/h3-7,11,13,15-18,21,23,25H,8-9H2,1-2H3/b10-3+/t11-,13-,15-,16-,17-,18?,20+/m0/s1
InChIKeyUNLSBAHHXHIGLJ-MDJSDTJNSA-N
MW356.42 g/mol
LogP1.54
Rot. Bonds2

About methyl (1R,10S,12R,13E,14R,15R,16R)-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

methyl (1R,10S,12R,13E,14R,15R,16R)-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 (PubChem CID 177410515) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (1R,10S,12R,13E,14R,15R,16R)-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.

Molecular Properties

Compound Namemethyl (1R,10S,12R,13E,14R,15R,16R)-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
PubChem CID177410515
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl (1R,10S,12R,13E,14R,15R,16R)-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
SMILESC/C=C1\[C@@H]2C[C@H]3C4Nc5ccccc5[C@]4([C@@H]2C(=O)OC)[C@@H](CO)[C@H]1N3O
InChIInChI=1S/C20H24N2O4/c1-3-10-11-8-15-18-20(16(11)19(24)26-2,13(9-23)17(10)22(15)25)12-6-4-5-7-14(12)21-18/h3-7,11,13,15-18,21,23,25H,8-9H2,1-2H3/b10-3+/t11-,13-,15-,16-,17-,18?,20+/m0/s1
InChIKeyUNLSBAHHXHIGLJ-MDJSDTJNSA-N
XLogP1.54
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,10S,12R,13E,14R,15R,16R)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl (1R,10S,12R,13E,17S,18R)-13-ethylidene-17-hydroxy-16-oxa-8,15-diazahexacyclo[10.6.1.01,9.02,7.010,15.014,18]nonadeca-2,4,6,8-tetraene-19-carboxylate
CID 21161053
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
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,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate
CID 101323709
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 (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate
CID 101146826
methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate
CID 42506772
(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
CID 98042550
methyl (1S,9S,10S,11S,12S,17S)-12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carboxylate
CID 134860730
[(10R,11R,12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 154809049
methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate
CID 587926

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,12R,13E,14R,15R,16R)-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?
The IUPAC name of methyl (1R,10S,12R,13E,14R,15R,16R)-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 177410515) is methyl (1R,10S,12R,13E,14R,15R,16R)-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.
What is the SMILES notation for methyl (1R,10S,12R,13E,14R,15R,16R)-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?
The canonical SMILES for methyl (1R,10S,12R,13E,14R,15R,16R)-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 is C/C=C1\[C@@H]2C[C@H]3C4Nc5ccccc5[C@]4([C@@H]2C(=O)OC)[C@@H](CO)[C@H]1N3O.
What is the InChIKey of methyl (1R,10S,12R,13E,14R,15R,16R)-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?
The InChIKey is UNLSBAHHXHIGLJ-MDJSDTJNSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-10-11-8-15-18-20(16(11)19(24)26-2,13(9-23)17(10)22(15)25)12-6-4-5-7-14(12)21-18/h3-7,11,13,15-18,21,23,25H,8-9H2,1-2H3/b10-3+/t11-,13-,15-,16-,17-,18?,20+/m0/s1.
What are the key properties of methyl (1R,10S,12R,13E,14R,15R,16R)-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?
methyl (1R,10S,12R,13E,14R,15R,16R)-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 has a molecular weight of 356.42 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10S,12R,13E,14R,15R,16R)-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 is sourced from PubChem (CID 177410515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).