[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate

C21H17N3O6 — CID 7812520

IUPAC[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H17N3O6/c25-19(12-29-21(27)15-10-9-13-5-1-2-6-14(13)22-15)23-24-20(26)18-11-28-16-7-3-4-8-17(16)30-18/h1-10,18H,11-12H2,(H,23,25)(H,24,26)/t18-/m1/s1
InChIKeyURIZEGGOAKRCOD-GOSISDBHSA-N
MW407.38 g/mol
LogP1.38
Rot. Bonds4

About [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate

[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 7812520) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID7812520
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H17N3O6/c25-19(12-29-21(27)15-10-9-13-5-1-2-6-14(13)22-15)23-24-20(26)18-11-28-16-7-3-4-8-17(16)30-18/h1-10,18H,11-12H2,(H,23,25)(H,24,26)/t18-/m1/s1
InChIKeyURIZEGGOAKRCOD-GOSISDBHSA-N
XLogP1.38
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524803
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8762962
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146375
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672108
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747314
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-chlorobenzoate
CID 7838568
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 4-cyanobenzoate
CID 55313796
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
CID 55319227
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849410

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate (CID 7812520) is [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2n1)NNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is URIZEGGOAKRCOD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17N3O6/c25-19(12-29-21(27)15-10-9-13-5-1-2-6-14(13)22-15)23-24-20(26)18-11-28-16-7-3-4-8-17(16)30-18/h1-10,18H,11-12H2,(H,23,25)(H,24,26)/t18-/m1/s1.
What are the key properties of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate?
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 407.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 7812520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).