1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide

C28H33N3O2 — CID 39938186

IUPAC1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)CC1
InChIInChI=1S/C28H33N3O2/c1-3-4-7-16-29-27(32)22-14-17-31(18-15-22)28(33)24-19-26(21-12-10-20(2)11-13-21)30-25-9-6-5-8-23(24)25/h5-6,8-13,19,22H,3-4,7,14-18H2,1-2H3,(H,29,32)
InChIKeyXUOFPISGCNPHHH-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.37
Rot. Bonds7

About 1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide

1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide (PubChem CID 39938186) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide
PubChem CID39938186
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)CC1
InChIInChI=1S/C28H33N3O2/c1-3-4-7-16-29-27(32)22-14-17-31(18-15-22)28(33)24-19-26(21-12-10-20(2)11-13-21)30-25-9-6-5-8-23(24)25/h5-6,8-13,19,22H,3-4,7,14-18H2,1-2H3,(H,29,32)
InChIKeyXUOFPISGCNPHHH-UHFFFAOYSA-N
XLogP5.37
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.37
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 1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide (CID 39938186) is 1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide is CCCCCNC(=O)C1CCN(C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)CC1.
What is the InChIKey of 1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide?
The InChIKey is XUOFPISGCNPHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-3-4-7-16-29-27(32)22-14-17-31(18-15-22)28(33)24-19-26(21-12-10-20(2)11-13-21)30-25-9-6-5-8-23(24)25/h5-6,8-13,19,22H,3-4,7,14-18H2,1-2H3,(H,29,32).
What are the key properties of 1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide?
1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide is sourced from PubChem (CID 39938186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).