[4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid

C23H22BN3O4 — CID 166432569

IUPAC[4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid
SMILESO=Cc1cc(C(=O)NCc2ccc(N3CCCc4ccccc43)nc2)ccc1B(O)O
InChIInChI=1S/C23H22BN3O4/c28-15-19-12-18(8-9-20(19)24(30)31)23(29)26-14-16-7-10-22(25-13-16)27-11-3-5-17-4-1-2-6-21(17)27/h1-2,4,6-10,12-13,15,30-31H,3,5,11,14H2,(H,26,29)
InChIKeyMXABXGYAYHCUAH-UHFFFAOYSA-N
MW415.26 g/mol
LogP1.59
Rot. Bonds6

About [4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid

[4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid (PubChem CID 166432569) has the molecular formula C23H22BN3O4 and a molecular weight of 415.26 g/mol. Its IUPAC name is [4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid
PubChem CID166432569
Molecular FormulaC23H22BN3O4
Molecular Weight415.26 g/mol
Exact Mass415.17
IUPAC Name[4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid
SMILESO=Cc1cc(C(=O)NCc2ccc(N3CCCc4ccccc43)nc2)ccc1B(O)O
InChIInChI=1S/C23H22BN3O4/c28-15-19-12-18(8-9-20(19)24(30)31)23(29)26-14-16-7-10-22(25-13-16)27-11-3-5-17-4-1-2-6-21(17)27/h1-2,4,6-10,12-13,15,30-31H,3,5,11,14H2,(H,26,29)
InChIKeyMXABXGYAYHCUAH-UHFFFAOYSA-N
XLogP1.59
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 109155759
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-N-methylmethanamine
CID 62280507
6-(3,4-dihydro-2H-quinolin-1-yl)-N-methylpyridine-3-carboxamide
CID 84570471
N-[(4-chlorophenyl)methyl]-2-(3,4-dihydro-2H-quinolin-1-yl)pyridine-4-carboxamide
CID 109170889
5-(3,4-dihydro-2H-quinolin-1-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 109283260
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55801199
5-(2,3-dihydroindol-1-yl)-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 109280543
6-(3,4-dihydro-2H-quinolin-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348421
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 109171028
[4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid
CID 166430536
6-(3,4-dihydro-2H-quinolin-1-yl)-N-pyridin-2-ylpyridine-3-carboxamide
CID 84570413
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide
CID 31007703

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid?
The IUPAC name of [4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid (CID 166432569) is [4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid.
What is the SMILES notation for [4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid?
The canonical SMILES for [4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid is O=Cc1cc(C(=O)NCc2ccc(N3CCCc4ccccc43)nc2)ccc1B(O)O.
What is the InChIKey of [4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid?
The InChIKey is MXABXGYAYHCUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BN3O4/c28-15-19-12-18(8-9-20(19)24(30)31)23(29)26-14-16-7-10-22(25-13-16)27-11-3-5-17-4-1-2-6-21(17)27/h1-2,4,6-10,12-13,15,30-31H,3,5,11,14H2,(H,26,29).
What are the key properties of [4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid?
[4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid has a molecular weight of 415.26 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-formylphenyl]boronic acid is sourced from PubChem (CID 166432569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).