7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C28H29F3N4O2 — CID 90837114

About 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90837114) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

• Compound Name: 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
• PubChem CID: 90837114
• Molecular Formula: C28H29F3N4O2
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.22
• IUPAC Name: 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
• SMILES: Cc1cc(-c2ccc(CN3CCN(C)CC3)nc2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
• InChI: InChI=1S/C28H29F3N4O2/c1-19-13-22(21-5-6-24(32-15-21)18-34-11-9-33(2)10-12-34)14-23-17-35(27(36)26(19)23)16-20-3-7-25(8-4-20)37-28(29,30)31/h3-8,13-15,17,36H,9-12,16,18H2,1-2H3
• InChIKey: BRHLNLVQUMUGPC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 53.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]isoindol-1-ol?

The IUPAC name of 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90837114) is 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

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

The canonical SMILES for 7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(-c2ccc(CN3CCN(C)CC3)nc2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.

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

The InChIKey is BRHLNLVQUMUGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-19-13-22(21-5-6-24(32-15-21)18-34-11-9-33(2)10-12-34)14-23-17-35(27(36)26(19)23)16-20-3-7-25(8-4-20)37-28(29,30)31/h3-8,13-15,17,36H,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]isoindol-1-ol?

7-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 510.56 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 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]isoindol-1-ol is sourced from PubChem (CID 90837114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).