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

C33H34N6O3 — CID 90671593

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

ethyl 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 90671593) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is ethyl 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
• PubChem CID: 90671593
• Molecular Formula: C33H34N6O3
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.27
• IUPAC Name: ethyl 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1
• InChI: InChI=1S/C33H34N6O3/c1-5-42-32(41)29-28(26-21(2)36-39(23-14-10-7-11-15-23)31(26)37-17-16-35-20-37)27-24(18-33(3,4)19-25(27)40)38(30(29)34)22-12-8-6-9-13-22/h6-17,20,28H,5,18-19,34H2,1-4H3
• InChIKey: TXSSCSFNUZUBDX-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 108.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate (CID 90671593) is ethyl 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate.

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

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

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

The InChIKey is TXSSCSFNUZUBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-5-42-32(41)29-28(26-21(2)36-39(23-14-10-7-11-15-23)31(26)37-17-16-35-20-37)27-24(18-33(3,4)19-25(27)40)38(30(29)34)22-12-8-6-9-13-22/h6-17,20,28H,5,18-19,34H2,1-4H3.

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

ethyl 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 90671593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).