formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C27H30N6O5 — CID 172895896

About formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 172895896) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 172895896
• Molecular Formula: C27H30N6O5
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.23
• IUPAC Name: formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: CN1CCN(c2ncccc2C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccon2)C(c2ccccc2)C1.O=CO
• InChI: InChI=1S/C26H28N6O3.CH2O2/c1-29-11-12-30(23(17-29)18-6-3-2-4-7-18)24-21(8-5-10-27-24)25(33)31-15-20-14-19(31)16-32(20)26(34)22-9-13-35-28-22;2-1-3/h2-10,13,19-20,23H,11-12,14-17H2,1H3;1H,(H,2,3)/t19-,20-,23?;/m0./s1
• InChIKey: SXXSVBFNIUEBIY-AKSMSUJOSA-N
• XLogP: 2.00
• TPSA: 123.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 172895896) is formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CN1CCN(c2ncccc2C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccon2)C(c2ccccc2)C1.O=CO.

What is the InChIKey of formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is SXXSVBFNIUEBIY-AKSMSUJOSA-N. The full InChI is InChI=1S/C26H28N6O3.CH2O2/c1-29-11-12-30(23(17-29)18-6-3-2-4-7-18)24-21(8-5-10-27-24)25(33)31-15-20-14-19(31)16-32(20)26(34)22-9-13-35-28-22;2-1-3/h2-10,13,19-20,23H,11-12,14-17H2,1H3;1H,(H,2,3)/t19-,20-,23?;/m0./s1.

What are the key properties of formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 518.57 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]-[(1S,4S)-5-(1,2-oxazole-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 172895896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).