N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide

C29H32ClN7O2 — CID 160934001

About N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 160934001) has the molecular formula C29H32ClN7O2 and a molecular weight of 546.08 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 160934001
• Molecular Formula: C29H32ClN7O2
• Molecular Weight: 546.08 g/mol
• Exact Mass: 545.23
• IUPAC Name: N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCn1ccnc1COc1ccc(Nc2c(C#N)cnc3cc(C)c(NC(=O)CCCN(C)C)cc23)cc1Cl
• InChI: InChI=1S/C29H32ClN7O2/c1-5-37-12-10-32-27(37)18-39-26-9-8-21(14-23(26)30)34-29-20(16-31)17-33-25-13-19(2)24(15-22(25)29)35-28(38)7-6-11-36(3)4/h8-10,12-15,17H,5-7,11,18H2,1-4H3,(H,33,34)(H,35,38)
• InChIKey: STQGWJJZJBDJOA-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.08
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide (CID 160934001) is N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide is CCn1ccnc1COc1ccc(Nc2c(C#N)cnc3cc(C)c(NC(=O)CCCN(C)C)cc23)cc1Cl.

What is the InChIKey of N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is STQGWJJZJBDJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O2/c1-5-37-12-10-32-27(37)18-39-26-9-8-21(14-23(26)30)34-29-20(16-31)17-33-25-13-19(2)24(15-22(25)29)35-28(38)7-6-11-36(3)4/h8-10,12-15,17H,5-7,11,18H2,1-4H3,(H,33,34)(H,35,38).

What are the key properties of N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 546.08 g/mol, XLogP of 5.89, 11 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-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 160934001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).