2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide

C29H31ClN4O4 — CID 10414777

About 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide

2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide (PubChem CID 10414777) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide.

Molecular Properties

• Compound Name: 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide
• PubChem CID: 10414777
• Molecular Formula: C29H31ClN4O4
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide
• SMILES: CC(=O)N(c1ccc(Cl)cc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(N(C)C)cc2)c2cc(OCC(N)=O)ccc21
• InChI: InChI=1S/C29H31ClN4O4/c1-18-15-26(34(19(2)35)23-11-7-21(30)8-12-23)25-14-13-24(38-17-28(31)36)16-27(25)33(18)29(37)20-5-9-22(10-6-20)32(3)4/h5-14,16,18,26H,15,17H2,1-4H3,(H2,31,36)/t18-,26+/m1/s1
• InChIKey: IQPYAIXHLQDRTC-DWXRJYCRSA-N
• XLogP: 4.80
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide?

The IUPAC name of 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide (CID 10414777) is 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide.

What is the SMILES notation for 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide?

The canonical SMILES for 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide is CC(=O)N(c1ccc(Cl)cc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(N(C)C)cc2)c2cc(OCC(N)=O)ccc21.

What is the InChIKey of 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide?

The InChIKey is IQPYAIXHLQDRTC-DWXRJYCRSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-18-15-26(34(19(2)35)23-11-7-21(30)8-12-23)25-14-13-24(38-17-28(31)36)16-27(25)33(18)29(37)20-5-9-22(10-6-20)32(3)4/h5-14,16,18,26H,15,17H2,1-4H3,(H2,31,36)/t18-,26+/m1/s1.

What are the key properties of 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide?

2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide has a molecular weight of 535.04 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]acetamide is sourced from PubChem (CID 10414777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).