1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone

C32H32N4O2 — CID 157103661

About 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone

1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone (PubChem CID 157103661) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone
• PubChem CID: 157103661
• Molecular Formula: C32H32N4O2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.25
• IUPAC Name: 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone
• SMILES: Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)CC5CCOCC5)cc4)c2)C2CCC3C2)n1
• InChI: InChI=1S/C32H32N4O2/c1-20-3-2-4-27(34-20)30-31(36-26-10-9-25(18-26)32(36)35-30)24-11-14-33-28(19-24)22-5-7-23(8-6-22)29(37)17-21-12-15-38-16-13-21/h2-8,11,14,19,21,25-26H,9-10,12-13,15-18H2,1H3
• InChIKey: AGBARNSPJLEMKW-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone?

The IUPAC name of 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone (CID 157103661) is 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone.

What is the SMILES notation for 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone?

The canonical SMILES for 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone is Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)CC5CCOCC5)cc4)c2)C2CCC3C2)n1.

What is the InChIKey of 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone?

The InChIKey is AGBARNSPJLEMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2/c1-20-3-2-4-27(34-20)30-31(36-26-10-9-25(18-26)32(36)35-30)24-11-14-33-28(19-24)22-5-7-23(8-6-22)29(37)17-21-12-15-38-16-13-21/h2-8,11,14,19,21,25-26H,9-10,12-13,15-18H2,1H3.

What are the key properties of 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone?

1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone has a molecular weight of 504.63 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 157103661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).