2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline

C28H28F6N4O — CID 162650126

About 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 162650126) has the molecular formula C28H28F6N4O and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
• PubChem CID: 162650126
• Molecular Formula: C28H28F6N4O
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.22
• IUPAC Name: 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
• SMILES: COc1ccc(N2CCN(C)CC2)c2c1CCN(c1ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn1)C2
• InChI: InChI=1S/C28H28F6N4O/c1-36-9-11-37(12-10-36)24-4-5-25(39-2)22-7-8-38(17-23(22)24)26-6-3-18(16-35-26)19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h3-6,13-16H,7-12,17H2,1-2H3
• InChIKey: MVSCKFRNBNNSEL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 31.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline (CID 162650126) is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline is COc1ccc(N2CCN(C)CC2)c2c1CCN(c1ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn1)C2.

What is the InChIKey of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?

The InChIKey is MVSCKFRNBNNSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N4O/c1-36-9-11-37(12-10-36)24-4-5-25(39-2)22-7-8-38(17-23(22)24)26-6-3-18(16-35-26)19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h3-6,13-16H,7-12,17H2,1-2H3.

What are the key properties of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 550.55 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162650126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).