methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate

C22H28N2O5S — CID 10574761

IUPACmethyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
SMILESC/C=C1/CN(CCOS(C)(=O)=O)[C@H]2C[C@@H]1[C@H](C(=O)OC)c1c2n(C)c2ccccc12
InChIInChI=1S/C22H28N2O5S/c1-5-14-13-24(10-11-29-30(4,26)27)18-12-16(14)20(22(25)28-3)19-15-8-6-7-9-17(15)23(2)21(18)19/h5-9,16,18,20H,10-13H2,1-4H3/b14-5-/t16-,18-,20-/m0/s1
InChIKeyCLGQLLFIIIGWMA-CVVMNEHKSA-N
MW432.54 g/mol
LogP2.73
Rot. Bonds5

About methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate

methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate (PubChem CID 10574761) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
PubChem CID10574761
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namemethyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
SMILESC/C=C1/CN(CCOS(C)(=O)=O)[C@H]2C[C@@H]1[C@H](C(=O)OC)c1c2n(C)c2ccccc12
InChIInChI=1S/C22H28N2O5S/c1-5-14-13-24(10-11-29-30(4,26)27)18-12-16(14)20(22(25)28-3)19-15-8-6-7-9-17(15)23(2)21(18)19/h5-9,16,18,20H,10-13H2,1-4H3/b14-5-/t16-,18-,20-/m0/s1
InChIKeyCLGQLLFIIIGWMA-CVVMNEHKSA-N
XLogP2.73
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate with MolForge

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Related Compounds

methyl (1S,11S,12R,13E)-13-ethylidene-15-(2-hydroxyethyl)-3-methyl-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 11792452
methyl (1S,11S,12R,13E)-15-(2-acetyloxyethyl)-13-ethylidene-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 10738679
dimethyl (1S,11S,12R,13E)-13-ethylidene-15-(2,2,2-trifluoroacetyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-3,11-dicarboxylate
CID 10575530
methyl (1S,11S,12S,13S)-13-ethyl-3-methyl-15-(2-oxoethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 10665837
methyl (13E)-13-ethylidene-15-(2-hydroxyethyl)-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 172849934
methyl (1S,11R,12S,13E)-13-ethylidene-15-(3-hydroxypropyl)-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 10066723
methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate
CID 5383331
methyl (1S,11S,12S,13E)-3-(2-chloroethyl)-13-ethylidene-15-methyl-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 10429398
methyl (1S,12S,14S,15Z)-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 44584238
methyl (1S,12R,14S,15E,18S)-15-ethylidene-10-[(1S,12R,14S,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-hydroxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 46881335
methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 11969544
methyl (1S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6436185

Frequently Asked Questions

What is the IUPAC name of methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate?
The IUPAC name of methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate (CID 10574761) is methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate.
What is the SMILES notation for methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate?
The canonical SMILES for methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate is C/C=C1/CN(CCOS(C)(=O)=O)[C@H]2C[C@@H]1[C@H](C(=O)OC)c1c2n(C)c2ccccc12.
What is the InChIKey of methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate?
The InChIKey is CLGQLLFIIIGWMA-CVVMNEHKSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-5-14-13-24(10-11-29-30(4,26)27)18-12-16(14)20(22(25)28-3)19-15-8-6-7-9-17(15)23(2)21(18)19/h5-9,16,18,20H,10-13H2,1-4H3/b14-5-/t16-,18-,20-/m0/s1.
What are the key properties of methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate?
methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate is sourced from PubChem (CID 10574761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).