2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate

C21H28N2O5 — CID 69449220

IUPAC2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OCOC(=O)C(C)(C)C)c(=O)c2cc(CCCN)ccc21
InChIInChI=1S/C21H28N2O5/c1-5-23-12-16(19(25)27-13-28-20(26)21(2,3)4)18(24)15-11-14(7-6-10-22)8-9-17(15)23/h8-9,11-12H,5-7,10,13,22H2,1-4H3
InChIKeyQWDWLQYVHPNUQS-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.62
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate

2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate (PubChem CID 69449220) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate
PubChem CID69449220
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OCOC(=O)C(C)(C)C)c(=O)c2cc(CCCN)ccc21
InChIInChI=1S/C21H28N2O5/c1-5-23-12-16(19(25)27-13-28-20(26)21(2,3)4)18(24)15-11-14(7-6-10-22)8-9-17(15)23/h8-9,11-12H,5-7,10,13,22H2,1-4H3
InChIKeyQWDWLQYVHPNUQS-UHFFFAOYSA-N
XLogP2.62
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate (CID 69449220) is 2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate is CCn1cc(C(=O)OCOC(=O)C(C)(C)C)c(=O)c2cc(CCCN)ccc21.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate?
The InChIKey is QWDWLQYVHPNUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-5-23-12-16(19(25)27-13-28-20(26)21(2,3)4)18(24)15-11-14(7-6-10-22)8-9-17(15)23/h8-9,11-12H,5-7,10,13,22H2,1-4H3.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate?
2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 6-(3-aminopropyl)-1-ethyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 69449220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).