[(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate

C22H24N2O4 — CID 163042620

IUPAC[(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
SMILESC/C=C1/[C@@H](O)N2[C@H]3C[C@@H]1[C@@H]1[C@@H](OC(C)=O)[C@@]4(C[C@@H]12)C3=Nc1ccc(OC)cc14
InChIInChI=1S/C22H24N2O4/c1-4-12-13-8-16-19-22(14-7-11(27-3)5-6-15(14)23-19)9-17(24(16)21(12)26)18(13)20(22)28-10(2)25/h4-7,13,16-18,20-21,26H,8-9H2,1-3H3/b12-4+/t13-,16-,17-,18-,20+,21+,22+/m0/s1
InChIKeyDCLQJGLKBIQNJC-GAVAQRGESA-N
MW380.44 g/mol
LogP2.32
Rot. Bonds2

About [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate

[(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate (PubChem CID 163042620) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate.

Molecular Properties

Compound Name[(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
PubChem CID163042620
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
SMILESC/C=C1/[C@@H](O)N2[C@H]3C[C@@H]1[C@@H]1[C@@H](OC(C)=O)[C@@]4(C[C@@H]12)C3=Nc1ccc(OC)cc14
InChIInChI=1S/C22H24N2O4/c1-4-12-13-8-16-19-22(14-7-11(27-3)5-6-15(14)23-19)9-17(24(16)21(12)26)18(13)20(22)28-10(2)25/h4-7,13,16-18,20-21,26H,8-9H2,1-3H3/b12-4+/t13-,16-,17-,18-,20+,21+,22+/m0/s1
InChIKeyDCLQJGLKBIQNJC-GAVAQRGESA-N
XLogP2.32
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate 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

[(1R,10S,12R,14R,16S,17S,18S)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163042621
[13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163160215
[(13E)-13-ethylidene-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 5479057
[(10S,12R,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 131676012
[14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 167996162
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,10S,13E,16S)-13-ethylidene-16-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 102004590
1-[(1R,10S,14R,15R,17S,18S)-17-ethyl-10-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-14-yl]propan-2-one
CID 162854958
(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,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
6-acetyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 74930285

Frequently Asked Questions

What is the IUPAC name of [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate?
The IUPAC name of [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate (CID 163042620) is [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate.
What is the SMILES notation for [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate?
The canonical SMILES for [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate is C/C=C1/[C@@H](O)N2[C@H]3C[C@@H]1[C@@H]1[C@@H](OC(C)=O)[C@@]4(C[C@@H]12)C3=Nc1ccc(OC)cc14.
What is the InChIKey of [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate?
The InChIKey is DCLQJGLKBIQNJC-GAVAQRGESA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-12-13-8-16-19-22(14-7-11(27-3)5-6-15(14)23-19)9-17(24(16)21(12)26)18(13)20(22)28-10(2)25/h4-7,13,16-18,20-21,26H,8-9H2,1-3H3/b12-4+/t13-,16-,17-,18-,20+,21+,22+/m0/s1.
What are the key properties of [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate?
[(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate has a molecular weight of 380.44 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate is sourced from PubChem (CID 163042620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).