4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride

C30H36Cl2N4O2 — CID 170620550

About 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride

4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride (PubChem CID 170620550) has the molecular formula C30H36Cl2N4O2 and a molecular weight of 555.55 g/mol. Its IUPAC name is 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride
• PubChem CID: 170620550
• Molecular Formula: C30H36Cl2N4O2
• Molecular Weight: 555.55 g/mol
• Exact Mass: 554.22
• IUPAC Name: 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride
• SMILES: CC(=O)N1c2ccc(-c3ccc(C(=O)NCCCCCN)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C.Cl
• InChI: InChI=1S/C30H35ClN4O2.ClH/c1-20-18-28(34-26-13-11-25(31)12-14-26)27-19-24(10-15-29(27)35(20)21(2)36)22-6-8-23(9-7-22)30(37)33-17-5-3-4-16-32;/h6-15,19-20,28,34H,3-5,16-18,32H2,1-2H3,(H,33,37);1H/t20-,28+;/m0./s1
• InChIKey: MHUPQJVBTGENPF-OBXZOGSWSA-N
• XLogP: 6.59
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride?

The IUPAC name of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride (CID 170620550) is 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride.

What is the SMILES notation for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride?

The canonical SMILES for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride is CC(=O)N1c2ccc(-c3ccc(C(=O)NCCCCCN)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C.Cl.

What is the InChIKey of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride?

The InChIKey is MHUPQJVBTGENPF-OBXZOGSWSA-N. The full InChI is InChI=1S/C30H35ClN4O2.ClH/c1-20-18-28(34-26-13-11-25(31)12-14-26)27-19-24(10-15-29(27)35(20)21(2)36)22-6-8-23(9-7-22)30(37)33-17-5-3-4-16-32;/h6-15,19-20,28,34H,3-5,16-18,32H2,1-2H3,(H,33,37);1H/t20-,28+;/m0./s1.

What are the key properties of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride?

4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride has a molecular weight of 555.55 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride is sourced from PubChem (CID 170620550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).