[7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate

C24H34N2O4 — CID 23301111

IUPAC[7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate
SMILESCCCCCCCCn1c(=O)c(OC(C)=O)c(OCC=C(C)C)c2ccc(N)cc21
InChIInChI=1S/C24H34N2O4/c1-5-6-7-8-9-10-14-26-21-16-19(25)11-12-20(21)22(29-15-13-17(2)3)23(24(26)28)30-18(4)27/h11-13,16H,5-10,14-15,25H2,1-4H3
InChIKeyKQMOOBDTAGERBL-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.21
Rot. Bonds11

About [7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate

[7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate (PubChem CID 23301111) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is [7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate.

Molecular Properties

Compound Name[7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate
PubChem CID23301111
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name[7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate
SMILESCCCCCCCCn1c(=O)c(OC(C)=O)c(OCC=C(C)C)c2ccc(N)cc21
InChIInChI=1S/C24H34N2O4/c1-5-6-7-8-9-10-14-26-21-16-19(25)11-12-20(21)22(29-15-13-17(2)3)23(24(26)28)30-18(4)27/h11-13,16H,5-10,14-15,25H2,1-4H3
InChIKeyKQMOOBDTAGERBL-UHFFFAOYSA-N
XLogP5.21
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate with MolForge

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Related Compounds

7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one
CID 54250246
7-amino-1-butyl-4-(3-methylbut-2-enoxy)-3-propan-2-yloxyquinolin-2-one
CID 23300131
7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70252670
7-amino-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-hydroxyquinolin-2-one
CID 23300129
(7-amino-4-butoxy-1-ethyl-2-oxoquinolin-3-yl) acetate
CID 23300562
7-amino-3,4-dihexoxy-1-octylquinolin-2-one
CID 23300142
7-amino-4-hexoxy-1-hexyl-3-octoxyquinolin-2-one
CID 23300339
[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate
CID 139717920
4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23301029
3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one
CID 23300817
7-amino-3-butoxy-1-hexyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248186
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
CID 139718282

Frequently Asked Questions

What is the IUPAC name of [7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate?
The IUPAC name of [7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate (CID 23301111) is [7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate.
What is the SMILES notation for [7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate?
The canonical SMILES for [7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate is CCCCCCCCn1c(=O)c(OC(C)=O)c(OCC=C(C)C)c2ccc(N)cc21.
What is the InChIKey of [7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate?
The InChIKey is KQMOOBDTAGERBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-5-6-7-8-9-10-14-26-21-16-19(25)11-12-20(21)22(29-15-13-17(2)3)23(24(26)28)30-18(4)27/h11-13,16H,5-10,14-15,25H2,1-4H3.
What are the key properties of [7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate?
[7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate has a molecular weight of 414.55 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate is sourced from PubChem (CID 23301111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).