12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C20H18N6O — CID 135767469

IUPAC12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccn4)nn13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C20H18N6O/c27-20-22-16-9-11-25(12-14-6-2-1-3-7-14)13-15(16)19-23-18(24-26(19)20)17-8-4-5-10-21-17/h1-8,10H,9,11-13H2,(H,22,27)
InChIKeyZNNAIZZYEAMYML-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.04
Rot. Bonds3

About 12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 135767469) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID135767469
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccn4)nn13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C20H18N6O/c27-20-22-16-9-11-25(12-14-6-2-1-3-7-14)13-15(16)19-23-18(24-26(19)20)17-8-4-5-10-21-17/h1-8,10H,9,11-13H2,(H,22,27)
InChIKeyZNNAIZZYEAMYML-UHFFFAOYSA-N
XLogP2.04
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 135767469) is 12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=c1[nH]c2c(c3nc(-c4ccccn4)nn13)CN(Cc1ccccc1)CC2.
What is the InChIKey of 12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is ZNNAIZZYEAMYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c27-20-22-16-9-11-25(12-14-6-2-1-3-7-14)13-15(16)19-23-18(24-26(19)20)17-8-4-5-10-21-17/h1-8,10H,9,11-13H2,(H,22,27).
What are the key properties of 12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 358.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-pyridin-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 135767469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).