N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine

C31H25N5 — CID 40907039

About N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine

N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine (PubChem CID 40907039) has the molecular formula C31H25N5 and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine
• PubChem CID: 40907039
• Molecular Formula: C31H25N5
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.21
• IUPAC Name: N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine
• SMILES: C(=N\Nc1cccc2cccnc12)\c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1
• InChI: InChI=1S/C31H25N5/c1-3-9-24(10-4-1)29-21-30(25-11-5-2-6-12-25)36(35-29)27-18-16-23(17-19-27)22-33-34-28-15-7-13-26-14-8-20-32-31(26)28/h1-20,22,30,34H,21H2/b33-22-/t30-/m1/s1
• InChIKey: VYHKOMSJIOLONK-CGTVSLCZSA-N
• XLogP: 7.04
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine?

The IUPAC name of N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine (CID 40907039) is N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine.

What is the SMILES notation for N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine?

The canonical SMILES for N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine is C(=N\Nc1cccc2cccnc12)\c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine?

The InChIKey is VYHKOMSJIOLONK-CGTVSLCZSA-N. The full InChI is InChI=1S/C31H25N5/c1-3-9-24(10-4-1)29-21-30(25-11-5-2-6-12-25)36(35-29)27-18-16-23(17-19-27)22-33-34-28-15-7-13-26-14-8-20-32-31(26)28/h1-20,22,30,34H,21H2/b33-22-/t30-/m1/s1.

What are the key properties of N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine?

N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine has a molecular weight of 467.58 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]quinolin-8-amine is sourced from PubChem (CID 40907039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).