8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid

C27H27F2N3O4 — CID 156879621

IUPAC8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid
SMILESFc1ccc(-c2c(C3CCOCC3)nc(OC3CCCC3)c3cc4[nH]ncc4cc23)cc1F.O=CO
InChIInChI=1S/C26H25F2N3O2.CH2O2/c27-21-6-5-16(12-22(21)28)24-19-11-17-14-29-31-23(17)13-20(19)26(33-18-3-1-2-4-18)30-25(24)15-7-9-32-10-8-15;2-1-3/h5-6,11-15,18H,1-4,7-10H2,(H,29,31);1H,(H,2,3)
InChIKeyVRDIODFRBVWGQM-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.97
Rot. Bonds4

About 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid

8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid (PubChem CID 156879621) has the molecular formula C27H27F2N3O4 and a molecular weight of 495.53 g/mol. Its IUPAC name is 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid.

Molecular Properties

Compound Name8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid
PubChem CID156879621
Molecular FormulaC27H27F2N3O4
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid
SMILESFc1ccc(-c2c(C3CCOCC3)nc(OC3CCCC3)c3cc4[nH]ncc4cc23)cc1F.O=CO
InChIInChI=1S/C26H25F2N3O2.CH2O2/c27-21-6-5-16(12-22(21)28)24-19-11-17-14-29-31-23(17)13-20(19)26(33-18-3-1-2-4-18)30-25(24)15-7-9-32-10-8-15;2-1-3/h5-6,11-15,18H,1-4,7-10H2,(H,29,31);1H,(H,2,3)
InChIKeyVRDIODFRBVWGQM-UHFFFAOYSA-N
XLogP5.97
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid?
The IUPAC name of 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid (CID 156879621) is 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid.
What is the SMILES notation for 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid?
The canonical SMILES for 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid is Fc1ccc(-c2c(C3CCOCC3)nc(OC3CCCC3)c3cc4[nH]ncc4cc23)cc1F.O=CO.
What is the InChIKey of 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid?
The InChIKey is VRDIODFRBVWGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2.CH2O2/c27-21-6-5-16(12-22(21)28)24-19-11-17-14-29-31-23(17)13-20(19)26(33-18-3-1-2-4-18)30-25(24)15-7-9-32-10-8-15;2-1-3/h5-6,11-15,18H,1-4,7-10H2,(H,29,31);1H,(H,2,3).
What are the key properties of 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid?
8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid has a molecular weight of 495.53 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid is sourced from PubChem (CID 156879621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).