4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one

C24H26N6O3 — CID 118459893

About 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 118459893) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 118459893
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: Cc1c(CCN2CCC(CC(=O)c3ccnc(-n4cnnn4)c3)CC2)ccc2c1COC2=O
• InChI: InChI=1S/C24H26N6O3/c1-16-18(2-3-20-21(16)14-33-24(20)32)7-11-29-9-5-17(6-10-29)12-22(31)19-4-8-25-23(13-19)30-15-26-27-28-30/h2-4,8,13,15,17H,5-7,9-12,14H2,1H3
• InChIKey: HFQGUMMUWRIPQF-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 103.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 118459893) is 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCC(CC(=O)c3ccnc(-n4cnnn4)c3)CC2)ccc2c1COC2=O.

What is the InChIKey of 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is HFQGUMMUWRIPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-16-18(2-3-20-21(16)14-33-24(20)32)7-11-29-9-5-17(6-10-29)12-22(31)19-4-8-25-23(13-19)30-15-26-27-28-30/h2-4,8,13,15,17H,5-7,9-12,14H2,1H3.

What are the key properties of 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one?

4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 446.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[2-[4-[2-oxo-2-[2-(tetrazol-1-yl)-4-pyridinyl]ethyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 118459893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).