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

C36H50N2O4 — CID 102205890

IUPACmethyl 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
SMILESC=C(c1nc2c(C(=O)OC)cc1CCCCCCCCCC2)c1nc2c(C(=O)OC)cc1CCCCCCCCCC2
InChIInChI=1S/C36H50N2O4/c1-26(33-27-20-16-12-8-4-6-10-14-18-22-31(37-33)29(24-27)35(39)41-2)34-28-21-17-13-9-5-7-11-15-19-23-32(38-34)30(25-28)36(40)42-3/h24-25H,1,4-23H2,2-3H3
InChIKeyWTUJDQWJZGWEIV-UHFFFAOYSA-N
MW574.81 g/mol
LogP8.55
Rot. Bonds4

About 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

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 (PubChem CID 102205890) has the molecular formula C36H50N2O4 and a molecular weight of 574.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID102205890
Molecular FormulaC36H50N2O4
Molecular Weight574.81 g/mol
Exact Mass574.38
IUPAC Namemethyl 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
SMILESC=C(c1nc2c(C(=O)OC)cc1CCCCCCCCCC2)c1nc2c(C(=O)OC)cc1CCCCCCCCCC2
InChIInChI=1S/C36H50N2O4/c1-26(33-27-20-16-12-8-4-6-10-14-18-22-31(37-33)29(24-27)35(39)41-2)34-28-21-17-13-9-5-7-11-15-19-23-32(38-34)30(25-28)36(40)42-3/h24-25H,1,4-23H2,2-3H3
InChIKeyWTUJDQWJZGWEIV-UHFFFAOYSA-N
XLogP8.55
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate
CID 101083824
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 bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
CID 13082513
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 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
dimethyl 1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-5,6-dicarboxylate
CID 19958232
methyl 3-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 12725569
methyl 2-amino-6,7-dihydro-5H-cyclopenta[b]pyridine-4-carboxylate
CID 89272080

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1nc2c(C(=O)OC)cc1CCCCCCCCCC2)c1nc2c(C(=O)OC)cc1CCCCCCCCCC2.
What is the InChIKey of 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?
The InChIKey is WTUJDQWJZGWEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O4/c1-26(33-27-20-16-12-8-4-6-10-14-18-22-31(37-33)29(24-27)35(39)41-2)34-28-21-17-13-9-5-7-11-15-19-23-32(38-34)30(25-28)36(40)42-3/h24-25H,1,4-23H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 574.81 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102205890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).