[1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid

C23H26BN3O3 — CID 176556638

IUPAC[1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid
SMILESCOc1cccc2c(N3C4C=C(C5(CB(O)O)CCC5)CC3CC4)c(C#N)cnc12
InChIInChI=1S/C23H26BN3O3/c1-30-20-5-2-4-19-21(20)26-13-15(12-25)22(19)27-17-6-7-18(27)11-16(10-17)23(8-3-9-23)14-24(28)29/h2,4-5,10,13,17-18,28-29H,3,6-9,11,14H2,1H3
InChIKeyHIRKBOBGMWKIGV-UHFFFAOYSA-N
MW403.29 g/mol
LogP3.43
Rot. Bonds5

About [1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid

[1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid (PubChem CID 176556638) has the molecular formula C23H26BN3O3 and a molecular weight of 403.29 g/mol. Its IUPAC name is [1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid.

Molecular Properties

Compound Name[1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid
PubChem CID176556638
Molecular FormulaC23H26BN3O3
Molecular Weight403.29 g/mol
Exact Mass403.21
IUPAC Name[1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid
SMILESCOc1cccc2c(N3C4C=C(C5(CB(O)O)CCC5)CC3CC4)c(C#N)cnc12
InChIInChI=1S/C23H26BN3O3/c1-30-20-5-2-4-19-21(20)26-13-15(12-25)22(19)27-17-6-7-18(27)11-16(10-17)23(8-3-9-23)14-24(28)29/h2,4-5,10,13,17-18,28-29H,3,6-9,11,14H2,1H3
InChIKeyHIRKBOBGMWKIGV-UHFFFAOYSA-N
XLogP3.43
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,7-diazaspiro[3.4]octan-2-yl)-8-methoxyquinoline-3-carbonitrile
CID 157040896
4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile
CID 166562128
4-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-6,8-dimethoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-6-methoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-7-methoxyquinoline-3-carbonitrile;4-(4-ethylpiperidin-1-yl)-8-methoxyquinoline-3-carbonitrile
CID 167543050
8-methoxy-4-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 39732432
4-(3-cyano-8-methoxyquinolin-4-yl)oxy-N-hydroxybenzamide
CID 172515919
4-[(4-ethylphenyl)methylamino]-8-methoxyquinoline-3-carbonitrile
CID 167702626
1-cyclopentyl-7-methoxy-3-propyl-2,4-dihydropyrimido[5,4-c]quinoline
CID 141240338
4-chloro-7-methoxybenzo[h]quinoline-3-carbonitrile
CID 69374001
8-methoxy-4-(4-methoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 123132875
2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile
CID 107469879
4-(4-ethoxyanilino)-8-methoxyquinoline-3-carbonitrile;hydrochloride
CID 146055685
N-[1-(8-methoxy-3-methylquinolin-4-yl)piperidin-3-yl]propanamide
CID 119044389

Frequently Asked Questions

What is the IUPAC name of [1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid?
The IUPAC name of [1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid (CID 176556638) is [1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid.
What is the SMILES notation for [1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid?
The canonical SMILES for [1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid is COc1cccc2c(N3C4C=C(C5(CB(O)O)CCC5)CC3CC4)c(C#N)cnc12.
What is the InChIKey of [1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid?
The InChIKey is HIRKBOBGMWKIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN3O3/c1-30-20-5-2-4-19-21(20)26-13-15(12-25)22(19)27-17-6-7-18(27)11-16(10-17)23(8-3-9-23)14-24(28)29/h2,4-5,10,13,17-18,28-29H,3,6-9,11,14H2,1H3.
What are the key properties of [1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid?
[1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid has a molecular weight of 403.29 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-(3-cyano-8-methoxyquinolin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]cyclobutyl]methylboronic acid is sourced from PubChem (CID 176556638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).