2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

C29H26ClN5O3 — CID 137070733

About 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 137070733) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
• PubChem CID: 137070733
• Molecular Formula: C29H26ClN5O3
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.17
• IUPAC Name: 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
• SMILES: Cc1ccc(-n2[nH]c(C)c(C=NN3C(=O)c4cccc5c(N6CCCCC6)ccc(c45)C3=O)c2=O)cc1Cl
• InChI: InChI=1S/C29H26ClN5O3/c1-17-9-10-19(15-24(17)30)34-29(38)23(18(2)32-34)16-31-35-27(36)21-8-6-7-20-25(33-13-4-3-5-14-33)12-11-22(26(20)21)28(35)37/h6-12,15-16,32H,3-5,13-14H2,1-2H3
• InChIKey: FIOIZCNORCRGBB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 137070733) is 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is Cc1ccc(-n2[nH]c(C)c(C=NN3C(=O)c4cccc5c(N6CCCCC6)ccc(c45)C3=O)c2=O)cc1Cl.

What is the InChIKey of 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?

The InChIKey is FIOIZCNORCRGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-17-9-10-19(15-24(17)30)34-29(38)23(18(2)32-34)16-31-35-27(36)21-8-6-7-20-25(33-13-4-3-5-14-33)12-11-22(26(20)21)28(35)37/h6-12,15-16,32H,3-5,13-14H2,1-2H3.

What are the key properties of 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?

2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 528.01 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 137070733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).