N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

C30H30Cl2N6O3 — CID 145220465

About N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220465) has the molecular formula C30H30Cl2N6O3 and a molecular weight of 593.52 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 145220465
• Molecular Formula: C30H30Cl2N6O3
• Molecular Weight: 593.52 g/mol
• Exact Mass: 592.18
• IUPAC Name: N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cc(Cl)ccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
• InChI: InChI=1S/C30H30Cl2N6O3/c1-4-40-28-15-25-23(14-26(28)37-29(39)6-5-11-38(2)3)30(19(16-33)17-35-25)36-21-7-8-27(24(32)13-21)41-18-22-12-20(31)9-10-34-22/h7-10,12-15,17H,4-6,11,18H2,1-3H3,(H,35,36)(H,37,39)
• InChIKey: XABHZHZSICIDSD-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220465) is N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cc(Cl)ccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C.

What is the InChIKey of N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is XABHZHZSICIDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N6O3/c1-4-40-28-15-25-23(14-26(28)37-29(39)6-5-11-38(2)3)30(19(16-33)17-35-25)36-21-7-8-27(24(32)13-21)41-18-22-12-20(31)9-10-34-22/h7-10,12-15,17H,4-6,11,18H2,1-3H3,(H,35,36)(H,37,39).

What are the key properties of N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 593.52 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).