ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

C33H33ClN6O3 — CID 90671587

About ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 90671587) has the molecular formula C33H33ClN6O3 and a molecular weight of 597.12 g/mol. Its IUPAC name is ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
• PubChem CID: 90671587
• Molecular Formula: C33H33ClN6O3
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.23
• IUPAC Name: ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1
• InChI: InChI=1S/C33H33ClN6O3/c1-5-43-32(42)29-28(26-20(2)37-40(23-9-7-6-8-10-23)31(26)38-16-15-36-19-38)27-24(17-33(3,4)18-25(27)41)39(30(29)35)22-13-11-21(34)12-14-22/h6-16,19,28H,5,17-18,35H2,1-4H3
• InChIKey: XLLASIUDZULXQN-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 108.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?

The IUPAC name of ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (CID 90671587) is ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.

What is the SMILES notation for ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?

The canonical SMILES for ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1.

What is the InChIKey of ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?

The InChIKey is XLLASIUDZULXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6O3/c1-5-43-32(42)29-28(26-20(2)37-40(23-9-7-6-8-10-23)31(26)38-16-15-36-19-38)27-24(17-33(3,4)18-25(27)41)39(30(29)35)22-13-11-21(34)12-14-22/h6-16,19,28H,5,17-18,35H2,1-4H3.

What are the key properties of ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?

ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 597.12 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-1-(4-chlorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 90671587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).