2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone

C64H90N6O7 — CID 161214136

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone (PubChem CID 161214136) has the molecular formula C64H90N6O7 and a molecular weight of 1055.46 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone
• PubChem CID: 161214136
• Molecular Formula: C64H90N6O7
• Molecular Weight: 1055.46 g/mol
• Exact Mass: 1054.69
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone
• SMILES: CC1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1.O=C(CN1CCCCC1)c1ccc(OCCCN2CCCC2)cc1.O=C(CN1CCc2ccccc2C1)c1ccc(OCCCN2CCCC2)cc1
• InChI: InChI=1S/C24H30N2O2.C20H30N2O3.C20H30N2O2/c27-24(19-26-16-12-20-6-1-2-7-22(20)18-26)21-8-10-23(11-9-21)28-17-5-15-25-13-3-4-14-25;1-17-4-2-9-22(17)10-3-13-25-19-7-5-18(6-8-19)20(23)16-21-11-14-24-15-12-21;23-20(17-22-13-2-1-3-14-22)18-7-9-19(10-8-18)24-16-6-15-21-11-4-5-12-21/h1-2,6-11H,3-5,12-19H2;5-8,17H,2-4,9-16H2,1H3;7-10H,1-6,11-17H2
• InChIKey: UWQAOEKLGMQUBB-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 107.57 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.46
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone (CID 161214136) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone is CC1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1.O=C(CN1CCCCC1)c1ccc(OCCCN2CCCC2)cc1.O=C(CN1CCc2ccccc2C1)c1ccc(OCCCN2CCCC2)cc1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone?

The InChIKey is UWQAOEKLGMQUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2.C20H30N2O3.C20H30N2O2/c27-24(19-26-16-12-20-6-1-2-7-22(20)18-26)21-8-10-23(11-9-21)28-17-5-15-25-13-3-4-14-25;1-17-4-2-9-22(17)10-3-13-25-19-7-5-18(6-8-19)20(23)16-21-11-14-24-15-12-21;23-20(17-22-13-2-1-3-14-22)18-7-9-19(10-8-18)24-16-6-15-21-11-4-5-12-21/h1-2,6-11H,3-5,12-19H2;5-8,17H,2-4,9-16H2,1H3;7-10H,1-6,11-17H2.

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone has a molecular weight of 1055.46 g/mol, XLogP of 9.47, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone;1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanone;2-piperidin-1-yl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone is sourced from PubChem (CID 161214136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).