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

C26H25F2N3O2 — CID 156879622

IUPAC8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
SMILESFc1ccc(-c2c(C3CCOCC3)nc(OC3CCCC3)c3cc4[nH]ncc4cc23)cc1F
InChIInChI=1S/C26H25F2N3O2/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/h5-6,11-15,18H,1-4,7-10H2,(H,29,31)
InChIKeyPGMUSCKZVHNYNC-UHFFFAOYSA-N
MW449.50 g/mol
LogP6.27
Rot. Bonds4

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

8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline (PubChem CID 156879622) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline.

Molecular Properties

Compound Name8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
PubChem CID156879622
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Name8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
SMILESFc1ccc(-c2c(C3CCOCC3)nc(OC3CCCC3)c3cc4[nH]ncc4cc23)cc1F
InChIInChI=1S/C26H25F2N3O2/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/h5-6,11-15,18H,1-4,7-10H2,(H,29,31)
InChIKeyPGMUSCKZVHNYNC-UHFFFAOYSA-N
XLogP6.27
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid
CID 156879621
5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879599
8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879897
methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate
CID 167439663
4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid
CID 156879790
5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
CID 146522737
8-cyclobutyloxy-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline
CID 156879528
2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
CID 175396010
5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole
CID 146521993
4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol
CID 156880375
(3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one
CID 168754367
4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
CID 155318119

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?
The IUPAC name of 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline (CID 156879622) is 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline.
What is the SMILES notation for 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline?
The canonical SMILES for 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline is Fc1ccc(-c2c(C3CCOCC3)nc(OC3CCCC3)c3cc4[nH]ncc4cc23)cc1F.
What is the InChIKey of 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline?
The InChIKey is PGMUSCKZVHNYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2/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/h5-6,11-15,18H,1-4,7-10H2,(H,29,31).
What are the key properties of 8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline?
8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline has a molecular weight of 449.50 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 156879622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).