methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate

C23H28N2O4 — CID 162870326

IUPACmethyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate
SMILESCC=C1CN[C@@H]2C[C@@H]1[C@@](CO)(CC(=O)OC)[C@@]13CCC(=O)[C@@]21Nc1ccccc13
InChIInChI=1S/C23H28N2O4/c1-3-14-12-24-18-10-16(14)21(13-26,11-20(28)29-2)22-9-8-19(27)23(18,22)25-17-7-5-4-6-15(17)22/h3-7,16,18,24-26H,8-13H2,1-2H3/t16-,18+,21-,22-,23-/m0/s1
InChIKeyUOEMPXBRSQAQTH-DYCPSGBQSA-N
MW396.49 g/mol
LogP1.93
Rot. Bonds3

About methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate

methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate (PubChem CID 162870326) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate
PubChem CID162870326
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate
SMILESCC=C1CN[C@@H]2C[C@@H]1[C@@](CO)(CC(=O)OC)[C@@]13CCC(=O)[C@@]21Nc1ccccc13
InChIInChI=1S/C23H28N2O4/c1-3-14-12-24-18-10-16(14)21(13-26,11-20(28)29-2)22-9-8-19(27)23(18,22)25-17-7-5-4-6-15(17)22/h3-7,16,18,24-26H,8-13H2,1-2H3/t16-,18+,21-,22-,23-/m0/s1
InChIKeyUOEMPXBRSQAQTH-DYCPSGBQSA-N
XLogP1.93
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-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

methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
CID 162946995
(1S,9R,10S,12R,13E,15S,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
CID 171361190
methyl (1S,9S,10S,12S,13E,18R)-13-ethylidene-9-hydroxy-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,15-tetraene-18-carboxylate
CID 177403543
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 (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,2R,15E,16R)-15-ethylidene-18-hydroxy-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate
CID 137325442
methyl 2-(9a-methyl-2-oxo-1,9-dihydrocarbazol-4a-yl)acetate
CID 138965362
methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate
CID 125489935
methyl (9S,11R,14R,15S,16E)-16-ethylidene-12,20-dioxa-2,18-diazaheptacyclo[9.8.1.115,19.01,9.03,8.09,14.013,18]henicosa-3,5,7-triene-14-carboxylate
CID 134838547
methyl (2R)-2-[(3R,7'R,8'aS)-6'-ethylidene-2-oxospiro[1H-indole-3,1'-2,3,5,7,8,8a-hexahydroindolizine]-7'-yl]-3-hydroxypropanoate
CID 163079715
methyl (1R,9S,11S,14E,15S,17S,19S)-19-(acetyloxymethyl)-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 162848155
methyl (1R,9S,11S,14E,15R,17S,19S)-19-(acetyloxymethyl)-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 125115529

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate?
The IUPAC name of methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate (CID 162870326) is methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate?
The canonical SMILES for methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate is CC=C1CN[C@@H]2C[C@@H]1[C@@](CO)(CC(=O)OC)[C@@]13CCC(=O)[C@@]21Nc1ccccc13.
What is the InChIKey of methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate?
The InChIKey is UOEMPXBRSQAQTH-DYCPSGBQSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-14-12-24-18-10-16(14)21(13-26,11-20(28)29-2)22-9-8-19(27)23(18,22)25-17-7-5-4-6-15(17)22/h3-7,16,18,24-26H,8-13H2,1-2H3/t16-,18+,21-,22-,23-/m0/s1.
What are the key properties of methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate?
methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate has a molecular weight of 396.49 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate is sourced from PubChem (CID 162870326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).