N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide

C25H31N3O4 — CID 53392248

IUPACN-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C25H31N3O4/c1-2-3-4-8-27-15-20(23(29)19-6-5-7-21(22(19)27)28(31)32)24(30)26-25-12-16-9-17(13-25)11-18(10-16)14-25/h5-7,15-18H,2-4,8-14H2,1H3,(H,26,30)
InChIKeyFWQBBXOFBNBHBD-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.80
Rot. Bonds7

About N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide

N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide (PubChem CID 53392248) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide
PubChem CID53392248
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC NameN-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C25H31N3O4/c1-2-3-4-8-27-15-20(23(29)19-6-5-7-21(22(19)27)28(31)32)24(30)26-25-12-16-9-17(13-25)11-18(10-16)14-25/h5-7,15-18H,2-4,8-14H2,1H3,(H,26,30)
InChIKeyFWQBBXOFBNBHBD-UHFFFAOYSA-N
XLogP4.80
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide (CID 53392248) is N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc([N+](=O)[O-])c21.
What is the InChIKey of N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide?
The InChIKey is FWQBBXOFBNBHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-2-3-4-8-27-15-20(23(29)19-6-5-7-21(22(19)27)28(31)32)24(30)26-25-12-16-9-17(13-25)11-18(10-16)14-25/h5-7,15-18H,2-4,8-14H2,1H3,(H,26,30).
What are the key properties of N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide?
N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-8-nitro-4-oxo-1-pentylquinoline-3-carboxamide is sourced from PubChem (CID 53392248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).