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

C25H23N5O — CID 134439609

IUPAC4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide
SMILESCc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)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)18-11-12-27-20-10-7-16(25(26)31)13-19(18)20/h2-4,7,10-13,15,17H,5-6,8-9H2,1H3,(H2,26,31)
InChIKeyWXDFWGNBHNFNIF-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.78
Rot. Bonds3

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

4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide (PubChem CID 134439609) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide
PubChem CID134439609
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide
SMILESCc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)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)18-11-12-27-20-10-7-16(25(26)31)13-19(18)20/h2-4,7,10-13,15,17H,5-6,8-9H2,1H3,(H2,26,31)
InChIKeyWXDFWGNBHNFNIF-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 4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide?
The IUPAC name of 4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide (CID 134439609) is 4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide.
What is the SMILES notation for 4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide?
The canonical SMILES for 4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide is Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)C2CCC3CC2)n1.
What is the InChIKey of 4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide?
The InChIKey is WXDFWGNBHNFNIF-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)18-11-12-27-20-10-7-16(25(26)31)13-19(18)20/h2-4,7,10-13,15,17H,5-6,8-9H2,1H3,(H2,26,31).
What are the key properties of 4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide?
4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-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 4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide is sourced from PubChem (CID 134439609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).