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

C20H24N2O3 — CID 172849934

IUPACmethyl (13E)-13-ethylidene-15-(2-hydroxyethyl)-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8-tetraene-11-carboxylate
SMILESC/C=C1/CN(CCO)C2CC1C(C(=O)OC)n1c2cc2ccccc21
InChIInChI=1S/C20H24N2O3/c1-3-13-12-21(8-9-23)17-11-15(13)19(20(24)25-2)22-16-7-5-4-6-14(16)10-18(17)22/h3-7,10,15,17,19,23H,8-9,11-12H2,1-2H3/b13-3-
InChIKeyXXUSUMBPMCGKSK-DXNYSGJVSA-N
MW340.42 g/mol
LogP2.67
Rot. Bonds3

About 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

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 (PubChem CID 172849934) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (13E)-13-ethylidene-15-(2-hydroxyethyl)-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8-tetraene-11-carboxylate
PubChem CID172849934
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl (13E)-13-ethylidene-15-(2-hydroxyethyl)-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8-tetraene-11-carboxylate
SMILESC/C=C1/CN(CCO)C2CC1C(C(=O)OC)n1c2cc2ccccc21
InChIInChI=1S/C20H24N2O3/c1-3-13-12-21(8-9-23)17-11-15(13)19(20(24)25-2)22-16-7-5-4-6-14(16)10-18(17)22/h3-7,10,15,17,19,23H,8-9,11-12H2,1-2H3/b13-3-
InChIKeyXXUSUMBPMCGKSK-DXNYSGJVSA-N
XLogP2.67
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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,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,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
(1S,13R,14E)-14-ethylidene-16-(2-phenylsulfanylethyl)-10,16-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2,4,6,8-tetraen-11-one
CID 11729115
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
2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid
CID 105466646
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 4-(1-methylindol-2-yl)piperidine-1-carboxylate
CID 113087974
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 (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate
CID 5383331
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/CN(CCO)C2CC1C(C(=O)OC)n1c2cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is XXUSUMBPMCGKSK-DXNYSGJVSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-3-13-12-21(8-9-23)17-11-15(13)19(20(24)25-2)22-16-7-5-4-6-14(16)10-18(17)22/h3-7,10,15,17,19,23H,8-9,11-12H2,1-2H3/b13-3-.
What are the key properties of 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?
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 has a molecular weight of 340.42 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172849934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).