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

C47H67N3O4 — CID 102523645

IUPACmethyl 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
SMILESCOC(=O)c1cc2c(-c3cccc(-c4nc5c(C(=O)OC)cc4CCCCCCCCCCCCCC5)n3)nc1CCCCCCCCCCCCCC2
InChIInChI=1S/C47H67N3O4/c1-53-46(51)38-34-36-28-23-19-15-11-7-3-5-9-13-17-21-25-30-40(38)49-44(36)42-32-27-33-43(48-42)45-37-29-24-20-16-12-8-4-6-10-14-18-22-26-31-41(50-45)39(35-37)47(52)54-2/h27,32-35H,3-26,28-31H2,1-2H3
InChIKeyRFGZUCDDUFTEBY-UHFFFAOYSA-N
MW738.07 g/mol
LogP12.34
Rot. Bonds4

About 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

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 (PubChem CID 102523645) has the molecular formula C47H67N3O4 and a molecular weight of 738.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID102523645
Molecular FormulaC47H67N3O4
Molecular Weight738.07 g/mol
Exact Mass737.51
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc2c(-c3cccc(-c4nc5c(C(=O)OC)cc4CCCCCCCCCCCCCC5)n3)nc1CCCCCCCCCCCCCC2
InChIInChI=1S/C47H67N3O4/c1-53-46(51)38-34-36-28-23-19-15-11-7-3-5-9-13-17-21-25-30-40(38)49-44(36)42-32-27-33-43(48-42)45-37-29-24-20-16-12-8-4-6-10-14-18-22-26-31-41(50-45)39(35-37)47(52)54-2/h27,32-35H,3-26,28-31H2,1-2H3
InChIKeyRFGZUCDDUFTEBY-UHFFFAOYSA-N
XLogP12.34
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.07
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

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 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate
CID 101083824
methyl bicyclo[8.2.2]tetradeca-1(12),10,13-triene-11-carboxylate
CID 14957120
dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
CID 44725366
methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
CID 13082513
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
methyl 6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazine-3-carboxylate
CID 101416291
methyl 2-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-1-yl)benzoate
CID 101387373
methyl 6-phenyl-2,3-dihydro-1H-indene-5-carboxylate
CID 132566202
methyl 6-bromo-2,3-dihydro-1H-indene-5-carboxylate
CID 125427256
methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate
CID 54181784
methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate
CID 80556455

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc2c(-c3cccc(-c4nc5c(C(=O)OC)cc4CCCCCCCCCCCCCC5)n3)nc1CCCCCCCCCCCCCC2.
What is the InChIKey of 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?
The InChIKey is RFGZUCDDUFTEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H67N3O4/c1-53-46(51)38-34-36-28-23-19-15-11-7-3-5-9-13-17-21-25-30-40(38)49-44(36)42-32-27-33-43(48-42)45-37-29-24-20-16-12-8-4-6-10-14-18-22-26-31-41(50-45)39(35-37)47(52)54-2/h27,32-35H,3-26,28-31H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 738.07 g/mol, XLogP of 12.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102523645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).