4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile

C34H30N4O4 — CID 58073297

About 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile

4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile (PubChem CID 58073297) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile
• PubChem CID: 58073297
• Molecular Formula: C34H30N4O4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.23
• IUPAC Name: 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile
• SMILES: Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)Cc4ccc(Oc5ccc(C#N)cc5)nc4C)cn3)CC2)cc1
• InChI: InChI=1S/C34H30N4O4/c1-22-3-7-25(8-4-22)33(40)26-15-17-38(18-16-26)34(41)30-13-9-28(21-36-30)31(39)19-27-10-14-32(37-23(27)2)42-29-11-5-24(20-35)6-12-29/h3-14,21,26H,15-19H2,1-2H3
• InChIKey: RTYCJNCMEKWLEZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 113.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile?

The IUPAC name of 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile (CID 58073297) is 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile.

What is the SMILES notation for 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile?

The canonical SMILES for 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile is Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)Cc4ccc(Oc5ccc(C#N)cc5)nc4C)cn3)CC2)cc1.

What is the InChIKey of 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile?

The InChIKey is RTYCJNCMEKWLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-22-3-7-25(8-4-22)33(40)26-15-17-38(18-16-26)34(41)30-13-9-28(21-36-30)31(39)19-27-10-14-32(37-23(27)2)42-29-11-5-24(20-35)6-12-29/h3-14,21,26H,15-19H2,1-2H3.

What are the key properties of 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile?

4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile has a molecular weight of 558.64 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-methyl-5-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-2-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 58073297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).