(7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate

C18H24N2O4 — CID 23300859

IUPAC(7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate
SMILESCCCCOc1c(OC=O)c(=O)n(CCCC)c2cc(N)ccc12
InChIInChI=1S/C18H24N2O4/c1-3-5-9-20-15-11-13(19)7-8-14(15)16(23-10-6-4-2)17(18(20)22)24-12-21/h7-8,11-12H,3-6,9-10,19H2,1-2H3
InChIKeyMPYSOVLYRVWDMW-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.10
Rot. Bonds9

About (7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate

(7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate (PubChem CID 23300859) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate.

Molecular Properties

Compound Name(7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate
PubChem CID23300859
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate
SMILESCCCCOc1c(OC=O)c(=O)n(CCCC)c2cc(N)ccc12
InChIInChI=1S/C18H24N2O4/c1-3-5-9-20-15-11-13(19)7-8-14(15)16(23-10-6-4-2)17(18(20)22)24-12-21/h7-8,11-12H,3-6,9-10,19H2,1-2H3
InChIKeyMPYSOVLYRVWDMW-UHFFFAOYSA-N
XLogP3.10
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.10
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate?
The IUPAC name of (7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate (CID 23300859) is (7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate.
What is the SMILES notation for (7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate?
The canonical SMILES for (7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate is CCCCOc1c(OC=O)c(=O)n(CCCC)c2cc(N)ccc12.
What is the InChIKey of (7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate?
The InChIKey is MPYSOVLYRVWDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-5-9-20-15-11-13(19)7-8-14(15)16(23-10-6-4-2)17(18(20)22)24-12-21/h7-8,11-12H,3-6,9-10,19H2,1-2H3.
What are the key properties of (7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate?
(7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate has a molecular weight of 332.40 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-4-butoxy-1-butyl-2-oxoquinolin-3-yl) formate is sourced from PubChem (CID 23300859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).