(3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone

C26H29Cl2N5O4 — CID 58707239

About (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone (PubChem CID 58707239) has the molecular formula C26H29Cl2N5O4 and a molecular weight of 546.46 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 58707239
• Molecular Formula: C26H29Cl2N5O4
• Molecular Weight: 546.46 g/mol
• Exact Mass: 545.16
• IUPAC Name: (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone
• SMILES: Cc1ccc2nc(OCCCN(C)C)c([N+](=O)[O-])c(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1
• InChI: InChI=1S/C26H29Cl2N5O4/c1-17-5-8-22-19(15-17)23(24(33(35)36)25(29-22)37-14-4-9-30(2)3)31-10-12-32(13-11-31)26(34)18-6-7-20(27)21(28)16-18/h5-8,15-16H,4,9-14H2,1-3H3
• InChIKey: LHLZAIAYDHQDSQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 92.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone (CID 58707239) is (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone is Cc1ccc2nc(OCCCN(C)C)c([N+](=O)[O-])c(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1.

What is the InChIKey of (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone?

The InChIKey is LHLZAIAYDHQDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O4/c1-17-5-8-22-19(15-17)23(24(33(35)36)25(29-22)37-14-4-9-30(2)3)31-10-12-32(13-11-31)26(34)18-6-7-20(27)21(28)16-18/h5-8,15-16H,4,9-14H2,1-3H3.

What are the key properties of (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone?

(3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone has a molecular weight of 546.46 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-6-methyl-3-nitroquinolin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58707239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).