1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde

C25H23FN4O — CID 87290407

IUPAC1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2c(N2CCCCC2Cc2ncc(-c3ccc(F)cc3)[nH]2)n1
InChIInChI=1S/C25H23FN4O/c26-19-10-8-17(9-11-19)23-15-27-24(29-23)14-21-6-3-4-12-30(21)25-22-7-2-1-5-18(22)13-20(16-31)28-25/h1-2,5,7-11,13,15-16,21H,3-4,6,12,14H2,(H,27,29)
InChIKeyIRJADMSFJUXEPB-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.18
Rot. Bonds5

About 1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde

1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde (PubChem CID 87290407) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde
PubChem CID87290407
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC Name1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2c(N2CCCCC2Cc2ncc(-c3ccc(F)cc3)[nH]2)n1
InChIInChI=1S/C25H23FN4O/c26-19-10-8-17(9-11-19)23-15-27-24(29-23)14-21-6-3-4-12-30(21)25-22-7-2-1-5-18(22)13-20(16-31)28-25/h1-2,5,7-11,13,15-16,21H,3-4,6,12,14H2,(H,27,29)
InChIKeyIRJADMSFJUXEPB-UHFFFAOYSA-N
XLogP5.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde?
The IUPAC name of 1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde (CID 87290407) is 1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde.
What is the SMILES notation for 1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde?
The canonical SMILES for 1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde is O=Cc1cc2ccccc2c(N2CCCCC2Cc2ncc(-c3ccc(F)cc3)[nH]2)n1.
What is the InChIKey of 1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde?
The InChIKey is IRJADMSFJUXEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O/c26-19-10-8-17(9-11-19)23-15-27-24(29-23)14-21-6-3-4-12-30(21)25-22-7-2-1-5-18(22)13-20(16-31)28-25/h1-2,5,7-11,13,15-16,21H,3-4,6,12,14H2,(H,27,29).
What are the key properties of 1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde?
1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde has a molecular weight of 414.48 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]isoquinoline-3-carbaldehyde is sourced from PubChem (CID 87290407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).