N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide

C41H52ClN7O3 — CID 167230061

About N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide

N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide (PubChem CID 167230061) has the molecular formula C41H52ClN7O3 and a molecular weight of 726.37 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 167230061
• Molecular Formula: C41H52ClN7O3
• Molecular Weight: 726.37 g/mol
• Exact Mass: 725.38
• IUPAC Name: N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1ccc(OCc3cccc(C#N)n3)c(Cl)c1)C(C#N)C1(CCCCCCCCCC1)N2
• InChI: InChI=1S/C41H52ClN7O3/c1-4-51-38-25-35-32(24-36(38)47-39(50)17-14-22-49(2)3)40(33(27-44)41(48-35)20-11-9-7-5-6-8-10-12-21-41)46-29-18-19-37(34(42)23-29)52-28-31-16-13-15-30(26-43)45-31/h13,15-16,18-19,23-25,33,40,46,48H,4-12,14,17,20-22,28H2,1-3H3,(H,47,50)
• InChIKey: KEZHOTHVFFLOET-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 135.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.37
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide (CID 167230061) is N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1ccc(OCc3cccc(C#N)n3)c(Cl)c1)C(C#N)C1(CCCCCCCCCC1)N2.

What is the InChIKey of N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is KEZHOTHVFFLOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52ClN7O3/c1-4-51-38-25-35-32(24-36(38)47-39(50)17-14-22-49(2)3)40(33(27-44)41(48-35)20-11-9-7-5-6-8-10-12-21-41)46-29-18-19-37(34(42)23-29)52-28-31-16-13-15-30(26-43)45-31/h13,15-16,18-19,23-25,33,40,46,48H,4-12,14,17,20-22,28H2,1-3H3,(H,47,50).

What are the key properties of N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide?

N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 726.37 g/mol, XLogP of 9.24, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(6-cyano-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyspiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 167230061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).