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

C22H26N2O4 — CID 10738679

IUPACmethyl (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
SMILESC/C=C1/CN(CCOC(C)=O)[C@H]2C[C@@H]1[C@H](C(=O)OC)c1c2[nH]c2ccccc12
InChIInChI=1S/C22H26N2O4/c1-4-14-12-24(9-10-28-13(2)25)18-11-16(14)20(22(26)27-3)19-15-7-5-6-8-17(15)23-21(18)19/h4-8,16,18,20,23H,9-12H2,1-3H3/b14-4-/t16-,18-,20-/m0/s1
InChIKeyXYOQQIPOQJHACI-QSSNJJRRSA-N
MW382.46 g/mol
LogP3.31
Rot. Bonds4

About 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

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 (PubChem CID 10738679) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10738679
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (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
SMILESC/C=C1/CN(CCOC(C)=O)[C@H]2C[C@@H]1[C@H](C(=O)OC)c1c2[nH]c2ccccc12
InChIInChI=1S/C22H26N2O4/c1-4-14-12-24(9-10-28-13(2)25)18-11-16(14)20(22(26)27-3)19-15-7-5-6-8-17(15)23-21(18)19/h4-8,16,18,20,23H,9-12H2,1-3H3/b14-4-/t16-,18-,20-/m0/s1
InChIKeyXYOQQIPOQJHACI-QSSNJJRRSA-N
XLogP3.31
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 (1R,11R,12S,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate
CID 163193290
methyl (1R,11R,12R,13Z)-13-ethylidene-17-formyl-3,18-diazapentacyclo[10.6.1.02,10.04,9.014,18]nonadeca-2(10),4,6,8,14,16-hexaene-11-carboxylate
CID 134837076
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
methyl (1R,2S,16E)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 135563728
methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 5374213
(11R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-11-ol
CID 102334555
dimethyl 5,6,7,12-tetrahydroindolo[3,2-c]carbazole-6,7-dicarboxylate
CID 100955123
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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/CN(CCOC(C)=O)[C@H]2C[C@@H]1[C@H](C(=O)OC)c1c2[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is XYOQQIPOQJHACI-QSSNJJRRSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-14-12-24(9-10-28-13(2)25)18-11-16(14)20(22(26)27-3)19-15-7-5-6-8-17(15)23-21(18)19/h4-8,16,18,20,23H,9-12H2,1-3H3/b14-4-/t16-,18-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 382.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10738679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).