[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C22H21N3O6 — CID 2122383

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccc(C)nc21
InChIInChI=1S/C22H21N3O6/c1-3-25-10-16(20(27)15-6-4-13(2)24-21(15)25)22(28)29-11-19(26)23-9-14-5-7-17-18(8-14)31-12-30-17/h4-8,10H,3,9,11-12H2,1-2H3,(H,23,26)
InChIKeyOQLDFIWMMICKNW-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.93
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 2122383) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID2122383
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCn1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccc(C)nc21
InChIInChI=1S/C22H21N3O6/c1-3-25-10-16(20(27)15-6-4-13(2)24-21(15)25)22(28)29-11-19(26)23-9-14-5-7-17-18(8-14)31-12-30-17/h4-8,10H,3,9,11-12H2,1-2H3,(H,23,26)
InChIKeyOQLDFIWMMICKNW-UHFFFAOYSA-N
XLogP1.93
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 2122383) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCn1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccc(C)nc21.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is OQLDFIWMMICKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-3-25-10-16(20(27)15-6-4-13(2)24-21(15)25)22(28)29-11-19(26)23-9-14-5-7-17-18(8-14)31-12-30-17/h4-8,10H,3,9,11-12H2,1-2H3,(H,23,26).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 2122383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).