N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide

C30H36N2O4 — CID 53387350

IUPACN-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)cc(OC)c21
InChIInChI=1S/C30H36N2O4/c1-3-4-5-8-32-18-24(29(34)31-30-15-19-10-20(16-30)12-21(11-19)17-30)28(33)23-13-22(25-7-6-9-36-25)14-26(35-2)27(23)32/h6-7,9,13-14,18-21H,3-5,8,10-12,15-17H2,1-2H3,(H,31,34)
InChIKeyNXZZNXUALWSJSD-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.16
Rot. Bonds8

About N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide

N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide (PubChem CID 53387350) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide
PubChem CID53387350
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC NameN-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)cc(OC)c21
InChIInChI=1S/C30H36N2O4/c1-3-4-5-8-32-18-24(29(34)31-30-15-19-10-20(16-30)12-21(11-19)17-30)28(33)23-13-22(25-7-6-9-36-25)14-26(35-2)27(23)32/h6-7,9,13-14,18-21H,3-5,8,10-12,15-17H2,1-2H3,(H,31,34)
InChIKeyNXZZNXUALWSJSD-UHFFFAOYSA-N
XLogP6.16
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide (CID 53387350) is N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)cc(OC)c21.
What is the InChIKey of N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide?
The InChIKey is NXZZNXUALWSJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-3-4-5-8-32-18-24(29(34)31-30-15-19-10-20(16-30)12-21(11-19)17-30)28(33)23-13-22(25-7-6-9-36-25)14-26(35-2)27(23)32/h6-7,9,13-14,18-21H,3-5,8,10-12,15-17H2,1-2H3,(H,31,34).
What are the key properties of N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide?
N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-(furan-2-yl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide is sourced from PubChem (CID 53387350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).