7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

C25H30ClN3O3 — CID 67178751

About 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 67178751) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
• PubChem CID: 67178751
• Molecular Formula: C25H30ClN3O3
• Molecular Weight: 455.99 g/mol
• Exact Mass: 455.20
• IUPAC Name: 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
• SMILES: Cl.O=C1CCc2ccc(OCCCCN3CCCCC3c3cccc4oncc34)cc2N1
• InChI: InChI=1S/C25H29N3O3.ClH/c29-25-12-10-18-9-11-19(16-22(18)27-25)30-15-4-3-14-28-13-2-1-7-23(28)20-6-5-8-24-21(20)17-26-31-24;/h5-6,8-9,11,16-17,23H,1-4,7,10,12-15H2,(H,27,29);1H
• InChIKey: ATKJOPYNKUPVIS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?

The IUPAC name of 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 67178751) is 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

What is the SMILES notation for 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?

The canonical SMILES for 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is Cl.O=C1CCc2ccc(OCCCCN3CCCCC3c3cccc4oncc34)cc2N1.

What is the InChIKey of 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?

The InChIKey is ATKJOPYNKUPVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3.ClH/c29-25-12-10-18-9-11-19(16-22(18)27-25)30-15-4-3-14-28-13-2-1-7-23(28)20-6-5-8-24-21(20)17-26-31-24;/h5-6,8-9,11,16-17,23H,1-4,7,10,12-15H2,(H,27,29);1H.

What are the key properties of 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?

7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 455.99 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-(1,2-benzoxazol-4-yl)piperidin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 67178751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).