6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide

C25H23N5O — CID 134439601

IUPAC6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide
SMILESCc1cccc(-c2nn3c(c2-c2ccc4nccc(C(N)=O)c4c2)C2CCC3CC2)n1
InChIInChI=1S/C25H23N5O/c1-14-3-2-4-21(28-14)23-22(24-15-5-8-17(9-6-15)30(24)29-23)16-7-10-20-19(13-16)18(25(26)31)11-12-27-20/h2-4,7,10-13,15,17H,5-6,8-9H2,1H3,(H2,26,31)
InChIKeyNKEPPANSOKDJCW-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.78
Rot. Bonds3

About 6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide

6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide (PubChem CID 134439601) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide
PubChem CID134439601
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide
SMILESCc1cccc(-c2nn3c(c2-c2ccc4nccc(C(N)=O)c4c2)C2CCC3CC2)n1
InChIInChI=1S/C25H23N5O/c1-14-3-2-4-21(28-14)23-22(24-15-5-8-17(9-6-15)30(24)29-23)16-7-10-20-19(13-16)18(25(26)31)11-12-27-20/h2-4,7,10-13,15,17H,5-6,8-9H2,1H3,(H2,26,31)
InChIKeyNKEPPANSOKDJCW-UHFFFAOYSA-N
XLogP4.78
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide?
The IUPAC name of 6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide (CID 134439601) is 6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide.
What is the SMILES notation for 6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide?
The canonical SMILES for 6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide is Cc1cccc(-c2nn3c(c2-c2ccc4nccc(C(N)=O)c4c2)C2CCC3CC2)n1.
What is the InChIKey of 6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide?
The InChIKey is NKEPPANSOKDJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-14-3-2-4-21(28-14)23-22(24-15-5-8-17(9-6-15)30(24)29-23)16-7-10-20-19(13-16)18(25(26)31)11-12-27-20/h2-4,7,10-13,15,17H,5-6,8-9H2,1H3,(H2,26,31).
What are the key properties of 6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide?
6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-4-carboxamide is sourced from PubChem (CID 134439601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).