(7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate

C22H30N2O5 — CID 23301038

IUPAC(7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate
SMILESCCCCCCn1c(=O)c(OC=O)c(OCCCC)c2ccc(NC(C)=O)cc21
InChIInChI=1S/C22H30N2O5/c1-4-6-8-9-12-24-19-14-17(23-16(3)26)10-11-18(19)20(28-13-7-5-2)21(22(24)27)29-15-25/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,23,26)
InChIKeyAHXGFCCKGOKUSF-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.25
Rot. Bonds12

About (7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate

(7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate (PubChem CID 23301038) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is (7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate.

Molecular Properties

Compound Name(7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate
PubChem CID23301038
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name(7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate
SMILESCCCCCCn1c(=O)c(OC=O)c(OCCCC)c2ccc(NC(C)=O)cc21
InChIInChI=1S/C22H30N2O5/c1-4-6-8-9-12-24-19-14-17(23-16(3)26)10-11-18(19)20(28-13-7-5-2)21(22(24)27)29-15-25/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,23,26)
InChIKeyAHXGFCCKGOKUSF-UHFFFAOYSA-N
XLogP4.25
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate?
The IUPAC name of (7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate (CID 23301038) is (7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate.
What is the SMILES notation for (7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate?
The canonical SMILES for (7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate is CCCCCCn1c(=O)c(OC=O)c(OCCCC)c2ccc(NC(C)=O)cc21.
What is the InChIKey of (7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate?
The InChIKey is AHXGFCCKGOKUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-4-6-8-9-12-24-19-14-17(23-16(3)26)10-11-18(19)20(28-13-7-5-2)21(22(24)27)29-15-25/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,23,26).
What are the key properties of (7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate?
(7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate has a molecular weight of 402.49 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate is sourced from PubChem (CID 23301038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).