N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide

C31H31ClN6O2 — CID 148796293

About N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 148796293) has the molecular formula C31H31ClN6O2 and a molecular weight of 555.08 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 148796293
• Molecular Formula: C31H31ClN6O2
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.22
• IUPAC Name: N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: Cc1cc2ncc(C#N)c(Nc3ccc(CC(=O)c4ncccc4C)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
• InChI: InChI=1S/C31H31ClN6O2/c1-19-7-5-11-34-30(19)28(39)14-21-9-10-23(15-25(21)32)36-31-22(17-33)18-35-27-13-20(2)26(16-24(27)31)37-29(40)8-6-12-38(3)4/h5,7,9-11,13,15-16,18H,6,8,12,14H2,1-4H3,(H,35,36)(H,37,40)
• InChIKey: ONDPWPHALSBCJV-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 111.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide (CID 148796293) is N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide.

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

The canonical SMILES for N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide is Cc1cc2ncc(C#N)c(Nc3ccc(CC(=O)c4ncccc4C)c(Cl)c3)c2cc1NC(=O)CCCN(C)C.

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

The InChIKey is ONDPWPHALSBCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O2/c1-19-7-5-11-34-30(19)28(39)14-21-9-10-23(15-25(21)32)36-31-22(17-33)18-35-27-13-20(2)26(16-24(27)31)37-29(40)8-6-12-38(3)4/h5,7,9-11,13,15-16,18H,6,8,12,14H2,1-4H3,(H,35,36)(H,37,40).

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

N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 555.08 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[2-(3-methyl-2-pyridinyl)-2-oxoethyl]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 148796293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).