N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide

C31H36N2O3S — CID 46914723

IUPACN-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(S(=O)c3ccccc3)ccc21
InChIInChI=1S/C31H36N2O3S/c1-2-3-7-12-33-20-27(30(35)32-31-17-21-13-22(18-31)15-23(14-21)19-31)29(34)26-16-25(10-11-28(26)33)37(36)24-8-5-4-6-9-24/h4-6,8-11,16,20-23H,2-3,7,12-15,17-19H2,1H3,(H,32,35)
InChIKeyPJBQLHXXQILOPS-UHFFFAOYSA-N
MW516.71 g/mol
LogP6.06
Rot. Bonds8

About N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide

N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide (PubChem CID 46914723) has the molecular formula C31H36N2O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide
PubChem CID46914723
Molecular FormulaC31H36N2O3S
Molecular Weight516.71 g/mol
Exact Mass516.24
IUPAC NameN-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(S(=O)c3ccccc3)ccc21
InChIInChI=1S/C31H36N2O3S/c1-2-3-7-12-33-20-27(30(35)32-31-17-21-13-22(18-31)15-23(14-21)19-31)29(34)26-16-25(10-11-28(26)33)37(36)24-8-5-4-6-9-24/h4-6,8-11,16,20-23H,2-3,7,12-15,17-19H2,1H3,(H,32,35)
InChIKeyPJBQLHXXQILOPS-UHFFFAOYSA-N
XLogP6.06
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 56.06
H-Bond Donors ≤ 51
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 N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide (CID 46914723) is N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(S(=O)c3ccccc3)ccc21.
What is the InChIKey of N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide?
The InChIKey is PJBQLHXXQILOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3S/c1-2-3-7-12-33-20-27(30(35)32-31-17-21-13-22(18-31)15-23(14-21)19-31)29(34)26-16-25(10-11-28(26)33)37(36)24-8-5-4-6-9-24/h4-6,8-11,16,20-23H,2-3,7,12-15,17-19H2,1H3,(H,32,35).
What are the key properties of N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide?
N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide has a molecular weight of 516.71 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide is sourced from PubChem (CID 46914723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).