3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid

C35H40N6O3 — CID 123290324

About 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid

3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid (PubChem CID 123290324) has the molecular formula C35H40N6O3 and a molecular weight of 592.74 g/mol. Its IUPAC name is 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid
• PubChem CID: 123290324
• Molecular Formula: C35H40N6O3
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.32
• IUPAC Name: 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid
• SMILES: CCC(C)/C=C(\C=N\CC(C)C)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccc(C(=O)O)cc4OC)nc2-3)cc1
• InChI: InChI=1S/C35H40N6O3/c1-7-22(4)16-27(19-36-18-21(2)3)23-8-10-24(11-9-23)33-31-29(40-41(33)5)15-13-26-20-37-35(39-32(26)31)38-28-14-12-25(34(42)43)17-30(28)44-6/h8-12,14,16-17,19-22H,7,13,15,18H2,1-6H3,(H,42,43)(H,37,38,39)/b27-16+,36-19+
• InChIKey: FKSNCVYNQIDFEB-AJMUXLADSA-N
• XLogP: 7.25
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid?

The IUPAC name of 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid (CID 123290324) is 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid.

What is the SMILES notation for 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid?

The canonical SMILES for 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid is CCC(C)/C=C(\C=N\CC(C)C)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccc(C(=O)O)cc4OC)nc2-3)cc1.

What is the InChIKey of 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid?

The InChIKey is FKSNCVYNQIDFEB-AJMUXLADSA-N. The full InChI is InChI=1S/C35H40N6O3/c1-7-22(4)16-27(19-36-18-21(2)3)23-8-10-24(11-9-23)33-31-29(40-41(33)5)15-13-26-20-37-35(39-32(26)31)38-28-14-12-25(34(42)43)17-30(28)44-6/h8-12,14,16-17,19-22H,7,13,15,18H2,1-6H3,(H,42,43)(H,37,38,39)/b27-16+,36-19+.

What are the key properties of 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid?

3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid has a molecular weight of 592.74 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[8-methyl-9-[4-[(Z)-4-methyl-1-(2-methylpropylimino)hex-2-en-2-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzoic acid is sourced from PubChem (CID 123290324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).