N-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide

C28H38N2O2 — CID 127032001

IUPACN-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide
SMILESCCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2cc(C(C)C)ccc21
InChIInChI=1S/C28H38N2O2/c1-4-5-6-9-30-25-8-7-22(18(2)3)13-23(25)14-24(27(30)32)26(31)29-28-15-19-10-20(16-28)12-21(11-19)17-28/h7-8,13-14,18-21H,4-6,9-12,15-17H2,1-3H3,(H,29,31)
InChIKeyCOPNRAOMEDCZJZ-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.01
Rot. Bonds7

About N-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide

N-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide (PubChem CID 127032001) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is N-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide
PubChem CID127032001
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC NameN-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide
SMILESCCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2cc(C(C)C)ccc21
InChIInChI=1S/C28H38N2O2/c1-4-5-6-9-30-25-8-7-22(18(2)3)13-23(25)14-24(27(30)32)26(31)29-28-15-19-10-20(16-28)12-21(11-19)17-28/h7-8,13-14,18-21H,4-6,9-12,15-17H2,1-3H3,(H,29,31)
InChIKeyCOPNRAOMEDCZJZ-UHFFFAOYSA-N
XLogP6.01
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.01
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-pentyl-6-propan-2-ylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide (CID 127032001) is N-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide is CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2cc(C(C)C)ccc21.
What is the InChIKey of N-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide?
The InChIKey is COPNRAOMEDCZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-4-5-6-9-30-25-8-7-22(18(2)3)13-23(25)14-24(27(30)32)26(31)29-28-15-19-10-20(16-28)12-21(11-19)17-28/h7-8,13-14,18-21H,4-6,9-12,15-17H2,1-3H3,(H,29,31).
What are the key properties of N-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide?
N-(1-adamantyl)-2-oxo-1-pentyl-6-propan-2-ylquinoline-3-carboxamide has a molecular weight of 434.62 g/mol, XLogP of 6.01, 7 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-pentyl-6-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 127032001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).