7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride

C23H35Cl2N3O2 — CID 119892274

About 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride

7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride (PubChem CID 119892274) has the molecular formula C23H35Cl2N3O2 and a molecular weight of 456.46 g/mol. Its IUPAC name is 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride
• PubChem CID: 119892274
• Molecular Formula: C23H35Cl2N3O2
• Molecular Weight: 456.46 g/mol
• Exact Mass: 455.21
• IUPAC Name: 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride
• SMILES: CC(C)c1oc(C2CCCN2C(=O)CCCCCCN)nc1-c1ccccc1.Cl.Cl
• InChI: InChI=1S/C23H33N3O2.2ClH/c1-17(2)22-21(18-11-6-5-7-12-18)25-23(28-22)19-13-10-16-26(19)20(27)14-8-3-4-9-15-24;;/h5-7,11-12,17,19H,3-4,8-10,13-16,24H2,1-2H3;2*1H
• InChIKey: LUKLYTSURYMGQE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 72.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride?

The IUPAC name of 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride (CID 119892274) is 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride.

What is the SMILES notation for 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride?

The canonical SMILES for 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride is CC(C)c1oc(C2CCCN2C(=O)CCCCCCN)nc1-c1ccccc1.Cl.Cl.

What is the InChIKey of 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride?

The InChIKey is LUKLYTSURYMGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2.2ClH/c1-17(2)22-21(18-11-6-5-7-12-18)25-23(28-22)19-13-10-16-26(19)20(27)14-8-3-4-9-15-24;;/h5-7,11-12,17,19H,3-4,8-10,13-16,24H2,1-2H3;2*1H.

What are the key properties of 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride?

7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride has a molecular weight of 456.46 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-1-[2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]heptan-1-one;dihydrochloride is sourced from PubChem (CID 119892274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).