N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide

C25H32N2O2 — CID 53387351

IUPACN-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIInChI=1S/C25H32N2O2/c1-2-3-6-9-27-22-8-5-4-7-20(22)13-21(24(27)29)23(28)26-25-14-17-10-18(15-25)12-19(11-17)16-25/h4-5,7-8,13,17-19H,2-3,6,9-12,14-16H2,1H3,(H,26,28)
InChIKeyBWLJNWKRNQHRNF-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.89
Rot. Bonds6

About N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide

N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide (PubChem CID 53387351) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide
PubChem CID53387351
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC NameN-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIInChI=1S/C25H32N2O2/c1-2-3-6-9-27-22-8-5-4-7-20(22)13-21(24(27)29)23(28)26-25-14-17-10-18(15-25)12-19(11-17)16-25/h4-5,7-8,13,17-19H,2-3,6,9-12,14-16H2,1H3,(H,26,28)
InChIKeyBWLJNWKRNQHRNF-UHFFFAOYSA-N
XLogP4.89
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-oxo-1-pentylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide (CID 53387351) is N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide is CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21.
What is the InChIKey of N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide?
The InChIKey is BWLJNWKRNQHRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-2-3-6-9-27-22-8-5-4-7-20(22)13-21(24(27)29)23(28)26-25-14-17-10-18(15-25)12-19(11-17)16-25/h4-5,7-8,13,17-19H,2-3,6,9-12,14-16H2,1H3,(H,26,28).
What are the key properties of N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide?
N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide has a molecular weight of 392.54 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-oxo-1-pentylquinoline-3-carboxamide is sourced from PubChem (CID 53387351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).