N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide

C31H36N2O2S — CID 25034605

IUPACN-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIInChI=1S/C31H36N2O2S/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)26-11-10-25(16-28(26)33)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)
InChIKeyKBZBUCIUHYIWHZ-UHFFFAOYSA-N
MW500.71 g/mol
LogP7.04
Rot. Bonds8

About N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide

N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide (PubChem CID 25034605) has the molecular formula C31H36N2O2S and a molecular weight of 500.71 g/mol. Its IUPAC name is N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
PubChem CID25034605
Molecular FormulaC31H36N2O2S
Molecular Weight500.71 g/mol
Exact Mass500.25
IUPAC NameN-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIInChI=1S/C31H36N2O2S/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)26-11-10-25(16-28(26)33)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)
InChIKeyKBZBUCIUHYIWHZ-UHFFFAOYSA-N
XLogP7.04
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 57.04
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)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide (CID 25034605) is N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Sc3ccccc3)cc21.
What is the InChIKey of N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide?
The InChIKey is KBZBUCIUHYIWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2S/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)26-11-10-25(16-28(26)33)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)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide?
N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide has a molecular weight of 500.71 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide is sourced from PubChem (CID 25034605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).