2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one

C26H33N3O — CID 102514739

IUPAC2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one
SMILESCCCCCn1cc2c(=O)n(CC34CC5CC(CC(C5)C3)C4)nc-2c2ccccc21
InChIInChI=1S/C26H33N3O/c1-2-3-6-9-28-16-22-24(21-7-4-5-8-23(21)28)27-29(25(22)30)17-26-13-18-10-19(14-26)12-20(11-18)15-26/h4-5,7-8,16,18-20H,2-3,6,9-15,17H2,1H3
InChIKeyHPBXVJLLAUTLBT-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.71
Rot. Bonds6

About 2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one

2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one (PubChem CID 102514739) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one
PubChem CID102514739
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one
SMILESCCCCCn1cc2c(=O)n(CC34CC5CC(CC(C5)C3)C4)nc-2c2ccccc21
InChIInChI=1S/C26H33N3O/c1-2-3-6-9-28-16-22-24(21-7-4-5-8-23(21)28)27-29(25(22)30)17-26-13-18-10-19(14-26)12-20(11-18)15-26/h4-5,7-8,16,18-20H,2-3,6,9-15,17H2,1H3
InChIKeyHPBXVJLLAUTLBT-UHFFFAOYSA-N
XLogP5.71
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one (CID 102514739) is 2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one is CCCCCn1cc2c(=O)n(CC34CC5CC(CC(C5)C3)C4)nc-2c2ccccc21.
What is the InChIKey of 2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one?
The InChIKey is HPBXVJLLAUTLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-2-3-6-9-28-16-22-24(21-7-4-5-8-23(21)28)27-29(25(22)30)17-26-13-18-10-19(14-26)12-20(11-18)15-26/h4-5,7-8,16,18-20H,2-3,6,9-15,17H2,1H3.
What are the key properties of 2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one?
2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one has a molecular weight of 403.57 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-5-pentylpyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 102514739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).