3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide

C28H39N3O2 — CID 139751031

About 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide

3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide (PubChem CID 139751031) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide
• PubChem CID: 139751031
• Molecular Formula: C28H39N3O2
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.30
• IUPAC Name: 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)N1c2ccc(N(C)C)cc2CCC1(C)C
• InChI: InChI=1S/C28H39N3O2/c1-18(2)22-10-9-11-23(19(3)4)27(22)29-25(32)17-26(33)31-24-13-12-21(30(7)8)16-20(24)14-15-28(31,5)6/h9-13,16,18-19H,14-15,17H2,1-8H3,(H,29,32)
• InChIKey: UHTWPTAXSXSAQP-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide?

The IUPAC name of 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide (CID 139751031) is 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide.

What is the SMILES notation for 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide?

The canonical SMILES for 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)N1c2ccc(N(C)C)cc2CCC1(C)C.

What is the InChIKey of 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide?

The InChIKey is UHTWPTAXSXSAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-18(2)22-10-9-11-23(19(3)4)27(22)29-25(32)17-26(33)31-24-13-12-21(30(7)8)16-20(24)14-15-28(31,5)6/h9-13,16,18-19H,14-15,17H2,1-8H3,(H,29,32).

What are the key properties of 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide?

3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide has a molecular weight of 449.64 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(dimethylamino)-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide is sourced from PubChem (CID 139751031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).