4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C29H27FN4 — CID 11633790

IUPAC4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESFc1ccc(-n2ncc3c2C=C2CCN(Cc4ccncc4)CC2(Cc2ccccc2)C3)cc1
InChIInChI=1S/C29H27FN4/c30-26-6-8-27(9-7-26)34-28-16-25-12-15-33(20-23-10-13-31-14-11-23)21-29(25,18-24(28)19-32-34)17-22-4-2-1-3-5-22/h1-11,13-14,16,19H,12,15,17-18,20-21H2
InChIKeyWRYIBKXDZLNWCP-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.48
Rot. Bonds5

About 4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11633790) has the molecular formula C29H27FN4 and a molecular weight of 450.56 g/mol. Its IUPAC name is 4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11633790
Molecular FormulaC29H27FN4
Molecular Weight450.56 g/mol
Exact Mass450.22
IUPAC Name4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESFc1ccc(-n2ncc3c2C=C2CCN(Cc4ccncc4)CC2(Cc2ccccc2)C3)cc1
InChIInChI=1S/C29H27FN4/c30-26-6-8-27(9-7-26)34-28-16-25-12-15-33(20-23-10-13-31-14-11-23)21-29(25,18-24(28)19-32-34)17-22-4-2-1-3-5-22/h1-11,13-14,16,19H,12,15,17-18,20-21H2
InChIKeyWRYIBKXDZLNWCP-UHFFFAOYSA-N
XLogP5.48
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11633790) is 4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is Fc1ccc(-n2ncc3c2C=C2CCN(Cc4ccncc4)CC2(Cc2ccccc2)C3)cc1.
What is the InChIKey of 4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is WRYIBKXDZLNWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4/c30-26-6-8-27(9-7-26)34-28-16-25-12-15-33(20-23-10-13-31-14-11-23)21-29(25,18-24(28)19-32-34)17-22-4-2-1-3-5-22/h1-11,13-14,16,19H,12,15,17-18,20-21H2.
What are the key properties of 4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 450.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11633790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).