4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid

C24H20N4O2 — CID 134439877

IUPAC4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid
SMILESCc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)O)cc24)C2CCC3C2)n1
InChIInChI=1S/C24H20N4O2/c1-13-3-2-4-20(26-13)21-22(28-16-7-5-14(11-16)23(28)27-21)17-9-10-25-19-8-6-15(24(29)30)12-18(17)19/h2-4,6,8-10,12,14,16H,5,7,11H2,1H3,(H,29,30)
InChIKeyZBNOEWXPTXYRGY-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.99
Rot. Bonds3

About 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid

4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid (PubChem CID 134439877) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid
PubChem CID134439877
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid
SMILESCc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)O)cc24)C2CCC3C2)n1
InChIInChI=1S/C24H20N4O2/c1-13-3-2-4-20(26-13)21-22(28-16-7-5-14(11-16)23(28)27-21)17-9-10-25-19-8-6-15(24(29)30)12-18(17)19/h2-4,6,8-10,12,14,16H,5,7,11H2,1H3,(H,29,30)
InChIKeyZBNOEWXPTXYRGY-UHFFFAOYSA-N
XLogP4.99
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid?
The IUPAC name of 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid (CID 134439877) is 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid?
The canonical SMILES for 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid is Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)O)cc24)C2CCC3C2)n1.
What is the InChIKey of 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid?
The InChIKey is ZBNOEWXPTXYRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-13-3-2-4-20(26-13)21-22(28-16-7-5-14(11-16)23(28)27-21)17-9-10-25-19-8-6-15(24(29)30)12-18(17)19/h2-4,6,8-10,12,14,16H,5,7,11H2,1H3,(H,29,30).
What are the key properties of 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid?
4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 134439877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).