N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

C34H42ClN7O3 — CID 145220614

About N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220614) has the molecular formula C34H42ClN7O3 and a molecular weight of 632.21 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 145220614
• Molecular Formula: C34H42ClN7O3
• Molecular Weight: 632.21 g/mol
• Exact Mass: 631.30
• IUPAC Name: N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1ccc(OCC3Nc4ccccc4NC3C)c(Cl)c1)C(C#N)CN2
• InChI: InChI=1S/C34H42ClN7O3/c1-5-44-32-17-28-24(16-29(32)41-33(43)11-8-14-42(3)4)34(22(18-36)19-37-28)39-23-12-13-31(25(35)15-23)45-20-30-21(2)38-26-9-6-7-10-27(26)40-30/h6-7,9-10,12-13,15-17,21-22,30,34,37-40H,5,8,11,14,19-20H2,1-4H3,(H,41,43)
• InChIKey: LXTHAZNJVZXAQX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 122.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.21
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220614) is N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1ccc(OCC3Nc4ccccc4NC3C)c(Cl)c1)C(C#N)CN2.

What is the InChIKey of N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is LXTHAZNJVZXAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN7O3/c1-5-44-32-17-28-24(16-29(32)41-33(43)11-8-14-42(3)4)34(22(18-36)19-37-28)39-23-12-13-31(25(35)15-23)45-20-30-21(2)38-26-9-6-7-10-27(26)40-30/h6-7,9-10,12-13,15-17,21-22,30,34,37-40H,5,8,11,14,19-20H2,1-4H3,(H,41,43).

What are the key properties of N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 632.21 g/mol, XLogP of 6.41, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-methyl-1,2,3,4-tetrahydroquinoxalin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).