N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide

C31H34N6O3 — CID 145220782

About N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide

N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220782) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 145220782
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)cc3)c2cc1NC(=O)CCCN(C)C
• InChI: InChI=1S/C31H34N6O3/c1-5-39-29-17-26-25(16-27(29)36-30(38)9-7-15-37(3)4)31(22(18-32)19-34-26)35-23-10-12-24(13-11-23)40-20-28-21(2)8-6-14-33-28/h6,8,10-14,16-17,19H,5,7,9,15,20H2,1-4H3,(H,34,35)(H,36,38)
• InChIKey: SNORLBVOJNHDLQ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220782) is N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.

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

The canonical SMILES for N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)cc3)c2cc1NC(=O)CCCN(C)C.

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

The InChIKey is SNORLBVOJNHDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-5-39-29-17-26-25(16-27(29)36-30(38)9-7-15-37(3)4)31(22(18-32)19-34-26)35-23-10-12-24(13-11-23)40-20-28-21(2)8-6-14-33-28/h6,8,10-14,16-17,19H,5,7,9,15,20H2,1-4H3,(H,34,35)(H,36,38).

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

N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 538.65 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).