1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one

C35H44N4O4 — CID 19031205

About 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one

1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one (PubChem CID 19031205) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
• PubChem CID: 19031205
• Molecular Formula: C35H44N4O4
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.34
• IUPAC Name: 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
• SMILES: CN(CCc1ccccn1)CC(O)CCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
• InChI: InChI=1S/C35H44N4O4/c1-37(22-18-29-9-4-6-21-36-29)26-31(40)10-5-7-25-43-32-15-12-28(13-16-32)35(42)38-23-19-30(20-24-38)39-33-11-3-2-8-27(33)14-17-34(39)41/h2-4,6,8-9,11-13,15-16,21,30-31,40H,5,7,10,14,17-20,22-26H2,1H3
• InChIKey: PRVNSQKXBIECQD-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?

The IUPAC name of 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one (CID 19031205) is 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?

The canonical SMILES for 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one is CN(CCc1ccccn1)CC(O)CCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1.

What is the InChIKey of 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?

The InChIKey is PRVNSQKXBIECQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-37(22-18-29-9-4-6-21-36-29)26-31(40)10-5-7-25-43-32-15-12-28(13-16-32)35(42)38-23-19-30(20-24-38)39-33-11-3-2-8-27(33)14-17-34(39)41/h2-4,6,8-9,11-13,15-16,21,30-31,40H,5,7,10,14,17-20,22-26H2,1H3.

What are the key properties of 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?

1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 584.76 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[5-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]hexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 19031205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).