(7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate

C31H39Cl2N3O4 — CID 167181426

About (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate

(7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate (PubChem CID 167181426) has the molecular formula C31H39Cl2N3O4 and a molecular weight of 588.58 g/mol. Its IUPAC name is (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate
• PubChem CID: 167181426
• Molecular Formula: C31H39Cl2N3O4
• Molecular Weight: 588.58 g/mol
• Exact Mass: 587.23
• IUPAC Name: (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate
• SMILES: CCOc1ccc2c(c1)N(COC(=O)C1CCCC(CCN3CCN(c4cccc(Cl)c4Cl)CC3)C1)C(=O)CC2
• InChI: InChI=1S/C31H39Cl2N3O4/c1-2-39-25-11-9-23-10-12-29(37)36(28(23)20-25)21-40-31(38)24-6-3-5-22(19-24)13-14-34-15-17-35(18-16-34)27-8-4-7-26(32)30(27)33/h4,7-9,11,20,22,24H,2-3,5-6,10,12-19,21H2,1H3
• InChIKey: PQZLDORIQOVGDS-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate?

The IUPAC name of (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate (CID 167181426) is (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate?

The canonical SMILES for (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate is CCOc1ccc2c(c1)N(COC(=O)C1CCCC(CCN3CCN(c4cccc(Cl)c4Cl)CC3)C1)C(=O)CC2.

What is the InChIKey of (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate?

The InChIKey is PQZLDORIQOVGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N3O4/c1-2-39-25-11-9-23-10-12-29(37)36(28(23)20-25)21-40-31(38)24-6-3-5-22(19-24)13-14-34-15-17-35(18-16-34)27-8-4-7-26(32)30(27)33/h4,7-9,11,20,22,24H,2-3,5-6,10,12-19,21H2,1H3.

What are the key properties of (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate?

(7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 588.58 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7-ethoxy-2-oxo-3,4-dihydroquinolin-1-yl)methyl 3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 167181426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).