1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one

C26H35N3O3 — CID 92553061

About 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one

1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one (PubChem CID 92553061) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
• PubChem CID: 92553061
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
• SMILES: COc1ccc(N2CCN(C[C@H](O)c3ccc4c(c3)CCCN4C(=O)C(C)C)CC2)cc1
• InChI: InChI=1S/C26H35N3O3/c1-19(2)26(31)29-12-4-5-20-17-21(6-11-24(20)29)25(30)18-27-13-15-28(16-14-27)22-7-9-23(32-3)10-8-22/h6-11,17,19,25,30H,4-5,12-16,18H2,1-3H3/t25-/m0/s1
• InChIKey: JPBJEYVSGLUFIJ-VWLOTQADSA-N
• XLogP: 3.49
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one (CID 92553061) is 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one is COc1ccc(N2CCN(C[C@H](O)c3ccc4c(c3)CCCN4C(=O)C(C)C)CC2)cc1.

What is the InChIKey of 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one?

The InChIKey is JPBJEYVSGLUFIJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-19(2)26(31)29-12-4-5-20-17-21(6-11-24(20)29)25(30)18-27-13-15-28(16-14-27)22-7-9-23(32-3)10-8-22/h6-11,17,19,25,30H,4-5,12-16,18H2,1-3H3/t25-/m0/s1.

What are the key properties of 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one?

1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one has a molecular weight of 437.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 92553061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).