N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

C32H45BrN6O3 — CID 145220750

About N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220750) has the molecular formula C32H45BrN6O3 and a molecular weight of 641.66 g/mol. Its IUPAC name is N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 145220750
• Molecular Formula: C32H45BrN6O3
• Molecular Weight: 641.66 g/mol
• Exact Mass: 640.27
• IUPAC Name: N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1cc(C)c(OCC3NCCCC3C)cc1Br)C(C#N)CN2
• InChI: InChI=1S/C32H45BrN6O3/c1-6-41-30-16-25-23(14-27(30)37-31(40)10-8-12-39(4)5)32(22(17-34)18-36-25)38-26-13-21(3)29(15-24(26)33)42-19-28-20(2)9-7-11-35-28/h13-16,20,22,28,32,35-36,38H,6-12,18-19H2,1-5H3,(H,37,40)
• InChIKey: BGNAJJYOUSZBCJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 110.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220750) is N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1cc(C)c(OCC3NCCCC3C)cc1Br)C(C#N)CN2.

What is the InChIKey of N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is BGNAJJYOUSZBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45BrN6O3/c1-6-41-30-16-25-23(14-27(30)37-31(40)10-8-12-39(4)5)32(22(17-34)18-36-25)38-26-13-21(3)29(15-24(26)33)42-19-28-20(2)9-7-11-35-28/h13-16,20,22,28,32,35-36,38H,6-12,18-19H2,1-5H3,(H,37,40).

What are the key properties of N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 641.66 g/mol, XLogP of 5.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-bromo-5-methyl-4-[(3-methylpiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).