N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide

C25H32N2O3 — CID 139751023

About N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide

N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide (PubChem CID 139751023) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide
• PubChem CID: 139751023
• Molecular Formula: C25H32N2O3
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.24
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide
• SMILES: COc1ccc2c(c1)CCCN2C(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C25H32N2O3/c1-16(2)20-9-6-10-21(17(3)4)25(20)26-23(28)15-24(29)27-13-7-8-18-14-19(30-5)11-12-22(18)27/h6,9-12,14,16-17H,7-8,13,15H2,1-5H3,(H,26,28)
• InChIKey: HEQFWNZMWDRIHK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide (CID 139751023) is N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide is COc1ccc2c(c1)CCCN2C(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide?

The InChIKey is HEQFWNZMWDRIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-16(2)20-9-6-10-21(17(3)4)25(20)26-23(28)15-24(29)27-13-7-8-18-14-19(30-5)11-12-22(18)27/h6,9-12,14,16-17H,7-8,13,15H2,1-5H3,(H,26,28).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide?

N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide has a molecular weight of 408.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 139751023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).