[(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone

C₂₂H₃₂N₆O — CID 92614139

About [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone

[(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone (PubChem CID 92614139) has the molecular formula C₂₂H₃₂N₆O and a molecular weight of 396.54 g/mol. Its IUPAC name is [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone
• PubChem CID: 92614139
• Molecular Formula: C₂₂H₃₂N₆O
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.26
• IUPAC Name: [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone
• SMILES: Cc1nnnn1-c1cccc(C(=O)N2CCCC[C@H]2CCN2CCC(C)CC2)c1
• InChI: InChI=1S/C22H32N6O/c1-17-9-13-26(14-10-17)15-11-20-7-3-4-12-27(20)22(29)19-6-5-8-21(16-19)28-18(2)23-24-25-28/h5-6,8,16-17,20H,3-4,7,9-15H2,1-2H3/t20-/m0/s1
• InChIKey: YJDVBNXOFGHPCV-FQEVSTJZSA-N
• XLogP: 3.09
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?

The IUPAC name of [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone (CID 92614139) is [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone.

What is the SMILES notation for [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?

The canonical SMILES for [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone is Cc1nnnn1-c1cccc(C(=O)N2CCCC[C@H]2CCN2CCC(C)CC2)c1.

What is the InChIKey of [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?

The InChIKey is YJDVBNXOFGHPCV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N6O/c1-17-9-13-26(14-10-17)15-11-20-7-3-4-12-27(20)22(29)19-6-5-8-21(16-19)28-18(2)23-24-25-28/h5-6,8,16-17,20H,3-4,7,9-15H2,1-2H3/t20-/m0/s1.

What are the key properties of [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone?

[(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone has a molecular weight of 396.54 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-[3-(5-methyltetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 92614139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 92614139 — identifiers, structure, computed properties (public domain)

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