2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide

C31H40N4O5 — CID 19031213

IUPAC2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide
SMILESCCCC(NC(C)=O)C(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIInChI=1S/C31H40N4O5/c1-3-7-27(33-22(2)36)30(38)32-18-6-21-40-26-13-10-24(11-14-26)31(39)34-19-16-25(17-20-34)35-28-9-5-4-8-23(28)12-15-29(35)37/h4-5,8-11,13-14,25,27H,3,6-7,12,15-21H2,1-2H3,(H,32,38)(H,33,36)
InChIKeyMDBXVHQUWYAMJF-UHFFFAOYSA-N
MW548.68 g/mol
LogP3.46
Rot. Bonds11

About 2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide

2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide (PubChem CID 19031213) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide.

Molecular Properties

Compound Name2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide
PubChem CID19031213
Molecular FormulaC31H40N4O5
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC Name2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide
SMILESCCCC(NC(C)=O)C(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIInChI=1S/C31H40N4O5/c1-3-7-27(33-22(2)36)30(38)32-18-6-21-40-26-13-10-24(11-14-26)31(39)34-19-16-25(17-20-34)35-28-9-5-4-8-23(28)12-15-29(35)37/h4-5,8-11,13-14,25,27H,3,6-7,12,15-21H2,1-2H3,(H,32,38)(H,33,36)
InChIKeyMDBXVHQUWYAMJF-UHFFFAOYSA-N
XLogP3.46
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.46
H-Bond Donors ≤ 52
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 2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide?
The IUPAC name of 2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide (CID 19031213) is 2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide.
What is the SMILES notation for 2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide?
The canonical SMILES for 2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide is CCCC(NC(C)=O)C(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1.
What is the InChIKey of 2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide?
The InChIKey is MDBXVHQUWYAMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-3-7-27(33-22(2)36)30(38)32-18-6-21-40-26-13-10-24(11-14-26)31(39)34-19-16-25(17-20-34)35-28-9-5-4-8-23(28)12-15-29(35)37/h4-5,8-11,13-14,25,27H,3,6-7,12,15-21H2,1-2H3,(H,32,38)(H,33,36).
What are the key properties of 2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide?
2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide has a molecular weight of 548.68 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]pentanamide is sourced from PubChem (CID 19031213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).