N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide

C32H38N2O3 — CID 53392334

IUPACN-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccccc3)cc(OC)c21
InChIInChI=1S/C32H38N2O3/c1-3-4-8-11-34-20-27(31(36)33-32-17-21-12-22(18-32)14-23(13-21)19-32)30(35)26-15-25(16-28(37-2)29(26)34)24-9-6-5-7-10-24/h5-7,9-10,15-16,20-23H,3-4,8,11-14,17-19H2,1-2H3,(H,33,36)
InChIKeyYNPOEKHFIJKRHU-UHFFFAOYSA-N
MW498.67 g/mol
LogP6.57
Rot. Bonds8

About N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide

N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide (PubChem CID 53392334) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide
PubChem CID53392334
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC NameN-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccccc3)cc(OC)c21
InChIInChI=1S/C32H38N2O3/c1-3-4-8-11-34-20-27(31(36)33-32-17-21-12-22(18-32)14-23(13-21)19-32)30(35)26-15-25(16-28(37-2)29(26)34)24-9-6-5-7-10-24/h5-7,9-10,15-16,20-23H,3-4,8,11-14,17-19H2,1-2H3,(H,33,36)
InChIKeyYNPOEKHFIJKRHU-UHFFFAOYSA-N
XLogP6.57
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.57
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)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide (CID 53392334) is N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccccc3)cc(OC)c21.
What is the InChIKey of N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide?
The InChIKey is YNPOEKHFIJKRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-3-4-8-11-34-20-27(31(36)33-32-17-21-12-22(18-32)14-23(13-21)19-32)30(35)26-15-25(16-28(37-2)29(26)34)24-9-6-5-7-10-24/h5-7,9-10,15-16,20-23H,3-4,8,11-14,17-19H2,1-2H3,(H,33,36).
What are the key properties of N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide?
N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide is sourced from PubChem (CID 53392334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).