6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid

C21H25BN2O6 — CID 170808826

IUPAC6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(=O)NCC(=Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H25BN2O6/c1-12(25)23-10-14(22-29-20(2,3)21(4,5)30-22)8-13-6-7-17-15(9-13)18(26)16(11-24-17)19(27)28/h6-9,11H,10H2,1-5H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyZPEUXSPDKGRONK-UHFFFAOYSA-N
MW412.25 g/mol
LogP2.38
Rot. Bonds5

About 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid

6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 170808826) has the molecular formula C21H25BN2O6 and a molecular weight of 412.25 g/mol. Its IUPAC name is 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID170808826
Molecular FormulaC21H25BN2O6
Molecular Weight412.25 g/mol
Exact Mass412.18
IUPAC Name6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(=O)NCC(=Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H25BN2O6/c1-12(25)23-10-14(22-29-20(2,3)21(4,5)30-22)8-13-6-7-17-15(9-13)18(26)16(11-24-17)19(27)28/h6-9,11H,10H2,1-5H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyZPEUXSPDKGRONK-UHFFFAOYSA-N
XLogP2.38
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoic acid
CID 170808490
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid
CID 170808045
5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide
CID 170808376
6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170489669
N-[3-(3-amino-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807697
N-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808176
methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate
CID 170808505
N-[3-(9,10-dioxophenanthren-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808849
N-[3-(3-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807578
N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808180
N-[3-(4-bromo-3-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808888
N-[3-(4-formyl-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807894

Frequently Asked Questions

What is the IUPAC name of 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 170808826) is 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid is CC(=O)NCC(=Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is ZPEUXSPDKGRONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O6/c1-12(25)23-10-14(22-29-20(2,3)21(4,5)30-22)8-13-6-7-17-15(9-13)18(26)16(11-24-17)19(27)28/h6-9,11H,10H2,1-5H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid?
6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 412.25 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 170808826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).