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-carbonitrile

C31H29N7O — CID 90671592

About 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-carbonitrile

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-carbonitrile (PubChem CID 90671592) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is 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-carbonitrile.

Molecular Properties

• Compound Name: 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-carbonitrile
• PubChem CID: 90671592
• Molecular Formula: C31H29N7O
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.24
• IUPAC Name: 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-carbonitrile
• SMILES: Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C31H29N7O/c1-20-26(30(36-15-14-34-19-36)38(35-20)22-12-8-5-9-13-22)27-23(18-32)29(33)37(21-10-6-4-7-11-21)24-16-31(2,3)17-25(39)28(24)27/h4-15,19,27H,16-17,33H2,1-3H3
• InChIKey: YZDIEMQCWAPOCJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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-carbonitrile?

The IUPAC name of 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-carbonitrile (CID 90671592) is 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-carbonitrile.

What is the SMILES notation for 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-carbonitrile?

The canonical SMILES for 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-carbonitrile is Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2.

What is the InChIKey of 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-carbonitrile?

The InChIKey is YZDIEMQCWAPOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O/c1-20-26(30(36-15-14-34-19-36)38(35-20)22-12-8-5-9-13-22)27-23(18-32)29(33)37(21-10-6-4-7-11-21)24-16-31(2,3)17-25(39)28(24)27/h4-15,19,27H,16-17,33H2,1-3H3.

What are the key properties of 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-carbonitrile?

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-carbonitrile has a molecular weight of 515.62 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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-carbonitrile is sourced from PubChem (CID 90671592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).