3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate

C109H144N6O28 — CID 157276240

IUPAC3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OC(C)C(=O)N1C(=O)C2C3CCC(C3)C21.C=C(C)C(=O)OC1CCC(C(=O)N2C(=O)C3C4CC(C5CCCC54)C32)CC1.C=C(C)C(=O)OCC(=O)N1C(=O)C2C3CC(C4CCCC43)C21.C=C(C)C(=O)OCC(=O)N1C(=O)C2C3CCC(C3)C21.C=C(C)C(=O)OCC(=O)N1C(=O)C2C3CCC(C3)C21.COC(C)=O.COC(C)=O.O=C(C1CC2CCC1C2)N1C(=O)C2C3CCC(C3)C21
InChIInChI=1S/C22H29NO4.C17H21NO4.C16H21NO2.C15H19NO4.2C14H17NO4.C5H8O2.2C3H6O2/c1-11(2)22(26)27-13-8-6-12(7-9-13)20(24)23-19-17-10-16(18(19)21(23)25)14-4-3-5-15(14)17;1-8(2)17(21)22-7-13(19)18-15-12-6-11(14(15)16(18)20)9-4-3-5-10(9)12;18-15(12-6-8-1-2-9(12)5-8)17-14-11-4-3-10(7-11)13(14)16(17)19;1-7(2)15(19)20-8(3)13(17)16-12-10-5-4-9(6-10)11(12)14(16)18;2*1-7(2)14(18)19-6-10(16)15-12-9-4-3-8(5-9)11(12)13(15)17;1-4(2)5(6)7-3;2*1-3(4)5-2/h12-19H,1,3-10H2,2H3;9-12,14-15H,1,3-7H2,2H3;8-14H,1-7H2;8-12H,1,4-6H2,2-3H3;2*8-9,11-12H,1,3-6H2,2H3;1H2,2-3H3;2*1-2H3
InChIKeyAZDGDIAYKKPKLK-UHFFFAOYSA-N
MW1986.36 g/mol
LogP10.97
Rot. Bonds17

About 3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate

3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 157276240) has the molecular formula C109H144N6O28 and a molecular weight of 1986.36 g/mol. Its IUPAC name is 3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate
PubChem CID157276240
Molecular FormulaC109H144N6O28
Molecular Weight1986.36 g/mol
Exact Mass1985.00
IUPAC Name3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OC(C)C(=O)N1C(=O)C2C3CCC(C3)C21.C=C(C)C(=O)OC1CCC(C(=O)N2C(=O)C3C4CC(C5CCCC54)C32)CC1.C=C(C)C(=O)OCC(=O)N1C(=O)C2C3CC(C4CCCC43)C21.C=C(C)C(=O)OCC(=O)N1C(=O)C2C3CCC(C3)C21.C=C(C)C(=O)OCC(=O)N1C(=O)C2C3CCC(C3)C21.COC(C)=O.COC(C)=O.O=C(C1CC2CCC1C2)N1C(=O)C2C3CCC(C3)C21
InChIInChI=1S/C22H29NO4.C17H21NO4.C16H21NO2.C15H19NO4.2C14H17NO4.C5H8O2.2C3H6O2/c1-11(2)22(26)27-13-8-6-12(7-9-13)20(24)23-19-17-10-16(18(19)21(23)25)14-4-3-5-15(14)17;1-8(2)17(21)22-7-13(19)18-15-12-6-11(14(15)16(18)20)9-4-3-5-10(9)12;18-15(12-6-8-1-2-9(12)5-8)17-14-11-4-3-10(7-11)13(14)16(17)19;1-7(2)15(19)20-8(3)13(17)16-12-10-5-4-9(6-10)11(12)14(16)18;2*1-7(2)14(18)19-6-10(16)15-12-9-4-3-8(5-9)11(12)13(15)17;1-4(2)5(6)7-3;2*1-3(4)5-2/h12-19H,1,3-10H2,2H3;9-12,14-15H,1,3-7H2,2H3;8-14H,1-7H2;8-12H,1,4-6H2,2-3H3;2*8-9,11-12H,1,3-6H2,2H3;1H2,2-3H3;2*1-2H3
InChIKeyAZDGDIAYKKPKLK-UHFFFAOYSA-N
XLogP10.97
TPSA434.68 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001986.36
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of 3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate (CID 157276240) is 3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for 3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for 3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OC(C)C(=O)N1C(=O)C2C3CCC(C3)C21.C=C(C)C(=O)OC1CCC(C(=O)N2C(=O)C3C4CC(C5CCCC54)C32)CC1.C=C(C)C(=O)OCC(=O)N1C(=O)C2C3CC(C4CCCC43)C21.C=C(C)C(=O)OCC(=O)N1C(=O)C2C3CCC(C3)C21.C=C(C)C(=O)OCC(=O)N1C(=O)C2C3CCC(C3)C21.COC(C)=O.COC(C)=O.O=C(C1CC2CCC1C2)N1C(=O)C2C3CCC(C3)C21.
What is the InChIKey of 3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is AZDGDIAYKKPKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4.C17H21NO4.C16H21NO2.C15H19NO4.2C14H17NO4.C5H8O2.2C3H6O2/c1-11(2)22(26)27-13-8-6-12(7-9-13)20(24)23-19-17-10-16(18(19)21(23)25)14-4-3-5-15(14)17;1-8(2)17(21)22-7-13(19)18-15-12-6-11(14(15)16(18)20)9-4-3-5-10(9)12;18-15(12-6-8-1-2-9(12)5-8)17-14-11-4-3-10(7-11)13(14)16(17)19;1-7(2)15(19)20-8(3)13(17)16-12-10-5-4-9(6-10)11(12)14(16)18;2*1-7(2)14(18)19-6-10(16)15-12-9-4-3-8(5-9)11(12)13(15)17;1-4(2)5(6)7-3;2*1-3(4)5-2/h12-19H,1,3-10H2,2H3;9-12,14-15H,1,3-7H2,2H3;8-14H,1-7H2;8-12H,1,4-6H2,2-3H3;2*8-9,11-12H,1,3-6H2,2H3;1H2,2-3H3;2*1-2H3.
What are the key properties of 3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate?
3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 1986.36 g/mol, XLogP of 10.97, 17 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bicyclo[2.2.1]heptane-2-carbonyl)-3-azatricyclo[4.2.1.02,5]nonan-4-one;methyl acetate;methyl 2-methylprop-2-enoate;[4-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecane-9-carbonyl)cyclohexyl] 2-methylprop-2-enoate;[2-oxo-2-(10-oxo-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-9-yl)ethyl] 2-methylprop-2-enoate;bis([2-oxo-2-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)ethyl] 2-methylprop-2-enoate);[1-oxo-1-(4-oxo-3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 157276240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).