methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate

C21H33NO2 — CID 101083824

IUPACmethyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate
SMILESCOC(=O)c1cc2cnc1CCCCCCCCCCCCCC2
InChIInChI=1S/C21H33NO2/c1-24-21(23)19-16-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20(19)22-17-18/h16-17H,2-15H2,1H3
InChIKeyGMCNWGYSGVZGEF-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.65
Rot. Bonds1

About methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate

methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate (PubChem CID 101083824) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate.

Molecular Properties

Compound Namemethyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate
PubChem CID101083824
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Namemethyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate
SMILESCOC(=O)c1cc2cnc1CCCCCCCCCCCCCC2
InChIInChI=1S/C21H33NO2/c1-24-21(23)19-16-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20(19)22-17-18/h16-17H,2-15H2,1H3
InChIKeyGMCNWGYSGVZGEF-UHFFFAOYSA-N
XLogP5.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate with MolForge

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Related Compounds

methyl bicyclo[8.2.2]tetradeca-1(12),10,13-triene-11-carboxylate
CID 14957120
methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
CID 13082513
dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
CID 44725366
dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate
CID 633563
methyl 14-[1-(16-methoxycarbonyl-13-azabicyclo[10.2.2]hexadeca-1(15),12(16),13-trien-14-yl)ethenyl]-13-azabicyclo[10.2.2]hexadeca-1(15),12(16),13-triene-16-carboxylate
CID 102205890
methyl 6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-3-carboxylate
CID 101416291
methyl 18-[6-(20-methoxycarbonyl-17-azabicyclo[14.2.2]icosa-1(19),16(20),17-trien-18-yl)-2-pyridinyl]-17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate
CID 102523645
methyl tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
CID 4200703
methyl 3-amino-6,7-dihydro-5H-cyclopenta[b]pyridine-4-carboxylate
CID 115018976
methyl 2-amino-6,7-dihydro-5H-cyclopenta[b]pyridine-4-carboxylate
CID 89272080
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate
CID 54181784

Frequently Asked Questions

What is the IUPAC name of methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate?
The IUPAC name of methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate (CID 101083824) is methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate.
What is the SMILES notation for methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate?
The canonical SMILES for methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate is COC(=O)c1cc2cnc1CCCCCCCCCCCCCC2.
What is the InChIKey of methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate?
The InChIKey is GMCNWGYSGVZGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-24-21(23)19-16-18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20(19)22-17-18/h16-17H,2-15H2,1H3.
What are the key properties of methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate?
methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate has a molecular weight of 331.50 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate is sourced from PubChem (CID 101083824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).