4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C30H37N5O3 — CID 58073468

About 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 58073468) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 58073468
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCN(C5CCOCC5)CC4)cn3)CC2)cc1
• InChI: InChI=1S/C30H37N5O3/c31-20-24-1-3-25(4-2-24)22-33-11-7-23(8-12-33)19-29(36)28-6-5-26(21-32-28)30(37)35-15-13-34(14-16-35)27-9-17-38-18-10-27/h1-6,21,23,27H,7-19,22H2
• InChIKey: KQCLAIYYQODVLG-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 89.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 58073468) is 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCN(C5CCOCC5)CC4)cn3)CC2)cc1.

What is the InChIKey of 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is KQCLAIYYQODVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c31-20-24-1-3-25(4-2-24)22-33-11-7-23(8-12-33)19-29(36)28-6-5-26(21-32-28)30(37)35-15-13-34(14-16-35)27-9-17-38-18-10-27/h1-6,21,23,27H,7-19,22H2.

What are the key properties of 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 515.66 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58073468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).