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

C21H26N2O3 — CID 10066723

IUPACmethyl (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
SMILESC/C=C1/CN(CCCO)[C@H]2C[C@@H]1[C@H](C(=O)OC)n1c2cc2ccccc21
InChIInChI=1S/C21H26N2O3/c1-3-14-13-22(9-6-10-24)18-12-16(14)20(21(25)26-2)23-17-8-5-4-7-15(17)11-19(18)23/h3-5,7-8,11,16,18,20,24H,6,9-10,12-13H2,1-2H3/b14-3-/t16-,18-,20+/m0/s1
InChIKeyKLRWDHFMQCEXQE-AUGPPEKFSA-N
MW354.45 g/mol
LogP3.06
Rot. Bonds4

About 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

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 (PubChem CID 10066723) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10066723
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (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
SMILESC/C=C1/CN(CCCO)[C@H]2C[C@@H]1[C@H](C(=O)OC)n1c2cc2ccccc21
InChIInChI=1S/C21H26N2O3/c1-3-14-13-22(9-6-10-24)18-12-16(14)20(21(25)26-2)23-17-8-5-4-7-15(17)11-19(18)23/h3-5,7-8,11,16,18,20,24H,6,9-10,12-13H2,1-2H3/b14-3-/t16-,18-,20+/m0/s1
InChIKeyKLRWDHFMQCEXQE-AUGPPEKFSA-N
XLogP3.06
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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 (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,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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,11R,12S)-15-(2-acetyloxyethyl)-13-[(E)-3-methoxy-3-oxoprop-1-enyl]-10,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2,4,6,8,13-pentaene-11-carboxylate
CID 101189456
(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 2-methyl-5-(1-methylindol-2-yl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762872
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/CN(CCCO)[C@H]2C[C@@H]1[C@H](C(=O)OC)n1c2cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is KLRWDHFMQCEXQE-AUGPPEKFSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-14-13-22(9-6-10-24)18-12-16(14)20(21(25)26-2)23-17-8-5-4-7-15(17)11-19(18)23/h3-5,7-8,11,16,18,20,24H,6,9-10,12-13H2,1-2H3/b14-3-/t16-,18-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 354.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10066723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).