but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C30H42N8O — CID 90967640

About but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone

but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 90967640) has the molecular formula C30H42N8O and a molecular weight of 530.72 g/mol. Its IUPAC name is but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 90967640
• Molecular Formula: C30H42N8O
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.35
• IUPAC Name: but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: C=CCC.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N5CCCCC5)cc4)n3)ccn2)C[C@@H]1C
• InChI: InChI=1S/C26H34N8O.C4H8/c1-19-16-32(17-20(2)34(19)21(3)35)25-15-24(11-12-27-25)33-18-28-26(30-33)29-22-7-9-23(10-8-22)31-13-5-4-6-14-31;1-3-4-2/h7-12,15,18-20H,4-6,13-14,16-17H2,1-3H3,(H,29,30);3H,1,4H2,2H3/t19-,20+
• InChIKey: BQDQJPQEFNMUIH-AMDBCLDASA-N
• XLogP: 5.42
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 90967640) is but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone is C=CCC.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(N5CCCCC5)cc4)n3)ccn2)C[C@@H]1C.

What is the InChIKey of but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is BQDQJPQEFNMUIH-AMDBCLDASA-N. The full InChI is InChI=1S/C26H34N8O.C4H8/c1-19-16-32(17-20(2)34(19)21(3)35)25-15-24(11-12-27-25)33-18-28-26(30-33)29-22-7-9-23(10-8-22)31-13-5-4-6-14-31;1-3-4-2/h7-12,15,18-20H,4-6,13-14,16-17H2,1-3H3,(H,29,30);3H,1,4H2,2H3/t19-,20+;.

What are the key properties of but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 530.72 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-1-ene;1-[(2S,6R)-2,6-dimethyl-4-[4-[3-(4-piperidin-1-ylanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90967640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).