4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide

C25H28N4O — CID 3422588

IUPAC4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide
SMILESCCCCn1nc(NC(=O)c2ccc(C(C)(C)C)cc2)c2cc3ccccc3nc21
InChIInChI=1S/C25H28N4O/c1-5-6-15-29-23-20(16-18-9-7-8-10-21(18)26-23)22(28-29)27-24(30)17-11-13-19(14-12-17)25(2,3)4/h7-14,16H,5-6,15H2,1-4H3,(H,27,28,30)
InChIKeyGZEMCDDFQLYCAA-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.93
Rot. Bonds5

About 4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide

4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide (PubChem CID 3422588) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide
PubChem CID3422588
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide
SMILESCCCCn1nc(NC(=O)c2ccc(C(C)(C)C)cc2)c2cc3ccccc3nc21
InChIInChI=1S/C25H28N4O/c1-5-6-15-29-23-20(16-18-9-7-8-10-21(18)26-23)22(28-29)27-24(30)17-11-13-19(14-12-17)25(2,3)4/h7-14,16H,5-6,15H2,1-4H3,(H,27,28,30)
InChIKeyGZEMCDDFQLYCAA-UHFFFAOYSA-N
XLogP5.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide (CID 3422588) is 4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide is CCCCn1nc(NC(=O)c2ccc(C(C)(C)C)cc2)c2cc3ccccc3nc21.
What is the InChIKey of 4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide?
The InChIKey is GZEMCDDFQLYCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-5-6-15-29-23-20(16-18-9-7-8-10-21(18)26-23)22(28-29)27-24(30)17-11-13-19(14-12-17)25(2,3)4/h7-14,16H,5-6,15H2,1-4H3,(H,27,28,30).
What are the key properties of 4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide?
4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide has a molecular weight of 400.53 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1-butylpyrazolo[3,4-b]quinolin-3-yl)benzamide is sourced from PubChem (CID 3422588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).