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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide

C53H47N9O3 — CID 162261427

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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
SMILESCOC(=O)c1ccc(-c2cc(-c3c(-c4cccc(C)n4)nc4n3C3CCC4C3)ccn2)cc1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(N)=O)cc4)c2)C2CCC3C2)n1
InChIInChI=1S/C27H24N4O2.C26H23N5O/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;1-15-3-2-4-21(29-15)23-24(31-20-10-9-19(13-20)26(31)30-23)18-11-12-28-22(14-18)16-5-7-17(8-6-16)25(27)32/h3-9,12-13,15,20-21H,10-11,14H2,1-2H3;2-8,11-12,14,19-20H,9-10,13H2,1H3,(H2,27,32)
InChIKeyZZHODJQUKBYWQS-UHFFFAOYSA-N
MW858.02 g/mol
LogP10.49
Rot. Bonds8

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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide

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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide (PubChem CID 162261427) has the molecular formula C53H47N9O3 and a molecular weight of 858.02 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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide.

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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
PubChem CID162261427
Molecular FormulaC53H47N9O3
Molecular Weight858.02 g/mol
Exact Mass857.38
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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
SMILESCOC(=O)c1ccc(-c2cc(-c3c(-c4cccc(C)n4)nc4n3C3CCC4C3)ccn2)cc1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(N)=O)cc4)c2)C2CCC3C2)n1
InChIInChI=1S/C27H24N4O2.C26H23N5O/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;1-15-3-2-4-21(29-15)23-24(31-20-10-9-19(13-20)26(31)30-23)18-11-12-28-22(14-18)16-5-7-17(8-6-16)25(27)32/h3-9,12-13,15,20-21H,10-11,14H2,1-2H3;2-8,11-12,14,19-20H,9-10,13H2,1H3,(H2,27,32)
InChIKeyZZHODJQUKBYWQS-UHFFFAOYSA-N
XLogP10.49
TPSA156.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.02
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide 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
Methyl 4-[10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-15-(4-methoxycarbonylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
CID 90918477
Methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
CID 91020124
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
methyl 4-[(10E,14Z,19E)-10,20-bis(1,3-dimethylimidazol-1-ium-2-yl)-5-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzoate
CID 136393293
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
Manganese(3+);methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]benzoate
CID 145847850
4-[4-[4-[6-[2-[4-[4-[4-(6-Methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid
CID 146389789
3-Bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
CID 157302100

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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide (CID 162261427) 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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide.
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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide is COC(=O)c1ccc(-c2cc(-c3c(-c4cccc(C)n4)nc4n3C3CCC4C3)ccn2)cc1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(N)=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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
The InChIKey is ZZHODJQUKBYWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2.C26H23N5O/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;1-15-3-2-4-21(29-15)23-24(31-20-10-9-19(13-20)26(31)30-23)18-11-12-28-22(14-18)16-5-7-17(8-6-16)25(27)32/h3-9,12-13,15,20-21H,10-11,14H2,1-2H3;2-8,11-12,14,19-20H,9-10,13H2,1H3,(H2,27,32).
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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?
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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide has a molecular weight of 858.02 g/mol, XLogP of 10.49, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 162261427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).