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

C26H22N4O2 — CID 134439600

IUPAC4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1
InChIInChI=1S/C26H22N4O2/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/h2-8,11-12,14,19-20H,9-10,13H2,1H3,(H,31,32)
InChIKeyVVROLZSKSNHBCJ-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.50
Rot. Bonds4

About 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

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 134439600) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 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 Name4-[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 CID134439600
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1
InChIInChI=1S/C26H22N4O2/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/h2-8,11-12,14,19-20H,9-10,13H2,1H3,(H,31,32)
InChIKeyVVROLZSKSNHBCJ-UHFFFAOYSA-N
XLogP5.50
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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 Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)O)cc4)c2)C2CCC3C2)n1.
What is the InChIKey of 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 VVROLZSKSNHBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/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/h2-8,11-12,14,19-20H,9-10,13H2,1H3,(H,31,32).
What are the key properties of 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?
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 422.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 134439600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).