[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid

C18H24BN3O4 — CID 171809812

IUPAC[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(B(O)O)ccnc3c2)CC1
InChIInChI=1S/C18H24BN3O4/c1-18(2,3)26-17(23)22-10-8-21(9-11-22)13-4-5-14-15(19(24)25)6-7-20-16(14)12-13/h4-7,12,24-25H,8-11H2,1-3H3
InChIKeyJNUWTJVKMPIKJN-UHFFFAOYSA-N
MW357.22 g/mol
LogP0.97
Rot. Bonds2

About [7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid

[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid (PubChem CID 171809812) has the molecular formula C18H24BN3O4 and a molecular weight of 357.22 g/mol. Its IUPAC name is [7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid.

Molecular Properties

Compound Name[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
PubChem CID171809812
Molecular FormulaC18H24BN3O4
Molecular Weight357.22 g/mol
Exact Mass357.19
IUPAC Name[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(B(O)O)ccnc3c2)CC1
InChIInChI=1S/C18H24BN3O4/c1-18(2,3)26-17(23)22-10-8-21(9-11-22)13-4-5-14-15(19(24)25)6-7-20-16(14)12-13/h4-7,12,24-25H,8-11H2,1-3H3
InChIKeyJNUWTJVKMPIKJN-UHFFFAOYSA-N
XLogP0.97
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
CID 58441664
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
CID 165438967
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid
CID 83972205
tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate
CID 166110568

Frequently Asked Questions

What is the IUPAC name of [7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid?
The IUPAC name of [7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid (CID 171809812) is [7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid.
What is the SMILES notation for [7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid?
The canonical SMILES for [7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3c(B(O)O)ccnc3c2)CC1.
What is the InChIKey of [7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid?
The InChIKey is JNUWTJVKMPIKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O4/c1-18(2,3)26-17(23)22-10-8-21(9-11-22)13-4-5-14-15(19(24)25)6-7-20-16(14)12-13/h4-7,12,24-25H,8-11H2,1-3H3.
What are the key properties of [7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid?
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid has a molecular weight of 357.22 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid is sourced from PubChem (CID 171809812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).