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

C28H28N4O2 — CID 142321826

IUPACethane;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
SMILESCC.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1
InChIInChI=1S/C26H22N4O2.C2H6/c1-15-3-2-4-21(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;1-2/h2-8,11-12,14,19-20H,9-10,13H2,1H3,(H,31,32);1-2H3
InChIKeyQXADAJOAEREISQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.53
Rot. Bonds4

About 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

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 (PubChem CID 142321826) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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 CID142321826
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Nameethane;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
SMILESCC.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1
InChIInChI=1S/C26H22N4O2.C2H6/c1-15-3-2-4-21(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;1-2/h2-8,11-12,14,19-20H,9-10,13H2,1H3,(H,31,32);1-2H3
InChIKeyQXADAJOAEREISQ-UHFFFAOYSA-N
XLogP6.53
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
Zolpidem carboxylic acid
CID 11966044
3-Fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978640
4-(5-Imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978744
4-(5-Imidazol-1-yl-2-pyridinyl)benzoic acid
CID 118978824
2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid
CID 44320733
4-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoic acid
CID 76310788
p38|A MAPK/CK1|A inhibitor-1
CID 76332540
4-(3-Cyclopentylimidazo[4,5-b]pyridin-2-yl)benzoic acid
CID 118723475
4-[6-[4-(4-Methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]benzoic acid
CID 145972396
2-Cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 164624642
4-(3H-imidazo[4,5-b]pyridin-3-ylmethyl)benzoic acid
CID 16027762

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1.
What is the InChIKey of 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?
The InChIKey is QXADAJOAEREISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2.C2H6/c1-15-3-2-4-21(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;1-2/h2-8,11-12,14,19-20H,9-10,13H2,1H3,(H,31,32);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 452.56 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142321826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).