methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid)

C79H68N12O6 — CID 160599309

IUPACmethyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid)
SMILESCOC(=O)c1ccc(-c2cc(-c3c(-c4cccc(C)n4)nc4n3C3CCC4C3)ccn2)cc1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1
InChIInChI=1S/C27H24N4O2.2C26H22N4O2/c1-16-4-3-5-22(29-16)24-25(31-21-11-10-20(14-21)26(31)30-24)19-12-13-28-23(15-19)17-6-8-18(9-7-17)27(32)33-2;2*1-15-3-2-4-21(28-15)23-24(30-20-10-9-19(13-20)25(30)29-23)18-11-12-27-22(14-18)16-5-7-17(8-6-16)26(31)32/h3-9,12-13,15,20-21H,10-11,14H2,1-2H3;2*2-8,11-12,14,19-20H,9-10,13H2,1H3,(H,31,32)
InChIKeyREBFNGGRLUFIJU-UHFFFAOYSA-N
MW1281.49 g/mol
LogP16.60
Rot. Bonds12

About methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid)

methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid) (PubChem CID 160599309) has the molecular formula C79H68N12O6 and a molecular weight of 1281.49 g/mol. Its IUPAC name is methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid).

Molecular Properties

Compound Namemethyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid)
PubChem CID160599309
Molecular FormulaC79H68N12O6
Molecular Weight1281.49 g/mol
Exact Mass1280.54
IUPAC Namemethyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid)
SMILESCOC(=O)c1ccc(-c2cc(-c3c(-c4cccc(C)n4)nc4n3C3CCC4C3)ccn2)cc1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1
InChIInChI=1S/C27H24N4O2.2C26H22N4O2/c1-16-4-3-5-22(29-16)24-25(31-21-11-10-20(14-21)26(31)30-24)19-12-13-28-23(15-19)17-6-8-18(9-7-17)27(32)33-2;2*1-15-3-2-4-21(28-15)23-24(30-20-10-9-19(13-20)25(30)29-23)18-11-12-27-22(14-18)16-5-7-17(8-6-16)26(31)32/h3-9,12-13,15,20-21H,10-11,14H2,1-2H3;2*2-8,11-12,14,19-20H,9-10,13H2,1H3,(H,31,32)
InChIKeyREBFNGGRLUFIJU-UHFFFAOYSA-N
XLogP16.60
TPSA231.70 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.49
LogP ≤ 516.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid) with MolForge

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Launch Full Analysis

Related Compounds

US10906905, Example 19
CID 134439596
Manganese(2+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 58187922
Manganese(2+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]benzoate
CID 59049276
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);2-imidazol-3-id-2-ylimidazol-3-ide;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+))
CID 59141260
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-imidazol-3-id-2-ylimidazol-3-ide;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+))
CID 59141264
2-(Benzimidazol-1-id-2-yl)benzimidazol-1-ide;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+))
CID 59551805
2-(Benzimidazol-1-id-2-yl)benzimidazol-1-ide;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);bis(ruthenium(1+))
CID 59551809
4-[4-[4-(6-Methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid
CID 134439600
Manganese(3+);methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 140518776
Ethane;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid
CID 142321826
ethane;2-imidazol-3-id-2-ylimidazol-3-ide;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;[(1Z,3Z)-5-pyridin-2-ylpenta-1,3-dienyl]azanide;2-pyridin-2-ylpyridine;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(1+);ruthenium(2+)
CID 143848489
2-(benzimidazol-1-id-2-yl)benzimidazol-1-ide;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;4-methyl-2H-1,10-phenanthrolin-1-ide;[(Z,3E)-3-(4-methyl-8H-quinolin-7-ylidene)but-1-enyl]azanide;ruthenium(1+);ruthenium(3+)
CID 143914128

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid)?
The IUPAC name of methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid) (CID 160599309) is methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid).
What is the SMILES notation for methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid)?
The canonical SMILES for methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid) is COC(=O)c1ccc(-c2cc(-c3c(-c4cccc(C)n4)nc4n3C3CCC4C3)ccn2)cc1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1.
What is the InChIKey of methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid)?
The InChIKey is REBFNGGRLUFIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2.2C26H22N4O2/c1-16-4-3-5-22(29-16)24-25(31-21-11-10-20(14-21)26(31)30-24)19-12-13-28-23(15-19)17-6-8-18(9-7-17)27(32)33-2;2*1-15-3-2-4-21(28-15)23-24(30-20-10-9-19(13-20)25(30)29-23)18-11-12-27-22(14-18)16-5-7-17(8-6-16)26(31)32/h3-9,12-13,15,20-21H,10-11,14H2,1-2H3;2*2-8,11-12,14,19-20H,9-10,13H2,1H3,(H,31,32).
What are the key properties of methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid)?
methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid) has a molecular weight of 1281.49 g/mol, XLogP of 16.60, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoate;bis(4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid) is sourced from PubChem (CID 160599309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).