pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate

C19H26N2O3 — CID 71393798

IUPACpentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate
SMILESCCCCCOC(=O)c1cc(=O)c2c(N)ccc(CCCC)c2[nH]1
InChIInChI=1S/C19H26N2O3/c1-3-5-7-11-24-19(23)15-12-16(22)17-14(20)10-9-13(8-6-4-2)18(17)21-15/h9-10,12H,3-8,11,20H2,1-2H3,(H,21,22)
InChIKeySGSNONQMWUDKKF-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.80
Rot. Bonds8

About pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate

pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 71393798) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namepentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate
PubChem CID71393798
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namepentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate
SMILESCCCCCOC(=O)c1cc(=O)c2c(N)ccc(CCCC)c2[nH]1
InChIInChI=1S/C19H26N2O3/c1-3-5-7-11-24-19(23)15-12-16(22)17-14(20)10-9-13(8-6-4-2)18(17)21-15/h9-10,12H,3-8,11,20H2,1-2H3,(H,21,22)
InChIKeySGSNONQMWUDKKF-UHFFFAOYSA-N
XLogP3.80
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70521246
butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate
CID 15617543
octadecyl 4-oxo-1H-pyridine-2-carboxylate
CID 58805835
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
nonyl 4-amino-3-methylbenzoate
CID 63450150
decyl 2-amino-5-methylbenzoate
CID 65455832
pentyl 4-amino-3-iodobenzoate
CID 44829102
butyl 4-oxo-1H-pyridine-2-carboxylate
CID 90255267
hexyl 2-amino-5-fluorobenzoate
CID 63447240
butyl 1H-indole-2-carboxylate
CID 54052397
hexyl 2-amino-5-chlorobenzoate
CID 63447328
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905

Frequently Asked Questions

What is the IUPAC name of pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate (CID 71393798) is pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate is CCCCCOC(=O)c1cc(=O)c2c(N)ccc(CCCC)c2[nH]1.
What is the InChIKey of pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is SGSNONQMWUDKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-5-7-11-24-19(23)15-12-16(22)17-14(20)10-9-13(8-6-4-2)18(17)21-15/h9-10,12H,3-8,11,20H2,1-2H3,(H,21,22).
What are the key properties of pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate?
pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 71393798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).