7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C29H31F3N4O2 — CID 174560848

About 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174560848) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

• Compound Name: 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
• PubChem CID: 174560848
• Molecular Formula: C29H31F3N4O2
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
• SMILES: Cc1cc(-c2ccc(CN3CCN(C)CC3)nc2)cc2c1C(C=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
• InChI: InChI=1S/C29H31F3N4O2/c1-20-13-23(22-5-6-25(33-15-22)18-35-11-9-34(2)10-12-35)14-24-17-36(27(19-37)28(20)24)16-21-3-7-26(8-4-21)38-29(30,31)32/h3-8,13-15,19,27H,9-12,16-18H2,1-2H3
• InChIKey: VAGCDXYYAQOBFW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 48.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

The IUPAC name of 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174560848) is 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

What is the SMILES notation for 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

The canonical SMILES for 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is Cc1cc(-c2ccc(CN3CCN(C)CC3)nc2)cc2c1C(C=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.

What is the InChIKey of 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

The InChIKey is VAGCDXYYAQOBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c1-20-13-23(22-5-6-25(33-15-22)18-35-11-9-34(2)10-12-35)14-24-17-36(27(19-37)28(20)24)16-21-3-7-26(8-4-21)38-29(30,31)32/h3-8,13-15,19,27H,9-12,16-18H2,1-2H3.

What are the key properties of 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 524.59 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174560848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).