N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

C31H37ClN6O4 — CID 155109716

About N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 155109716) has the molecular formula C31H37ClN6O4 and a molecular weight of 593.13 g/mol. Its IUPAC name is N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 155109716
• Molecular Formula: C31H37ClN6O4
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.26
• IUPAC Name: N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4N=CCCC4CO)cc3Cl)c2cc1NC(=O)CCCN(C)C
• InChI: InChI=1S/C31H37ClN6O4/c1-4-41-29-15-26-23(14-27(29)36-30(40)8-6-12-38(2)3)31(21(16-33)17-35-26)37-25-10-9-22(13-24(25)32)42-19-28-20(18-39)7-5-11-34-28/h9-11,13-15,17,20,28,39H,4-8,12,18-19H2,1-3H3,(H,35,37)(H,36,40)
• InChIKey: DZJOKHSYKKZWOL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 132.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.13
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (CID 155109716) is N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4N=CCCC4CO)cc3Cl)c2cc1NC(=O)CCCN(C)C.

What is the InChIKey of N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is DZJOKHSYKKZWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O4/c1-4-41-29-15-26-23(14-27(29)36-30(40)8-6-12-38(2)3)31(21(16-33)17-35-26)37-25-10-9-22(13-24(25)32)42-19-28-20(18-39)7-5-11-34-28/h9-11,13-15,17,20,28,39H,4-8,12,18-19H2,1-3H3,(H,35,37)(H,36,40).

What are the key properties of N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 593.13 g/mol, XLogP of 5.40, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-chloro-4-[[3-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-2-yl]methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 155109716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).