[6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid

C19H25BClN3O5 — CID 142602607

IUPAC[6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid
SMILESCOc1cnc2cc(B(O)O)c(Cl)cc2c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25BClN3O5/c1-19(2,3)29-18(25)24-7-5-23(6-8-24)17-12-9-14(21)13(20(26)27)10-15(12)22-11-16(17)28-4/h9-11,26-27H,5-8H2,1-4H3
InChIKeyZPSMQKXRQYRRSK-UHFFFAOYSA-N
MW421.69 g/mol
LogP1.63
Rot. Bonds3

About [6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid

[6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid (PubChem CID 142602607) has the molecular formula C19H25BClN3O5 and a molecular weight of 421.69 g/mol. Its IUPAC name is [6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid.

Molecular Properties

Compound Name[6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid
PubChem CID142602607
Molecular FormulaC19H25BClN3O5
Molecular Weight421.69 g/mol
Exact Mass421.16
IUPAC Name[6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid
SMILESCOc1cnc2cc(B(O)O)c(Cl)cc2c1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25BClN3O5/c1-19(2,3)29-18(25)24-7-5-23(6-8-24)17-12-9-14(21)13(20(26)27)10-15(12)22-11-16(17)28-4/h9-11,26-27H,5-8H2,1-4H3
InChIKeyZPSMQKXRQYRRSK-UHFFFAOYSA-N
XLogP1.63
TPSA95.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.69
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[6-chloro-7-[2-[formyl(methyl)amino]-6-methyl-3-(methylamino)phenyl]-3-methoxyquinolin-4-yl]piperazine-1-carboxylate
CID 139294817
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
7-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 69170614
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 69169231
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid?
The IUPAC name of [6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid (CID 142602607) is [6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid.
What is the SMILES notation for [6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid?
The canonical SMILES for [6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid is COc1cnc2cc(B(O)O)c(Cl)cc2c1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of [6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid?
The InChIKey is ZPSMQKXRQYRRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BClN3O5/c1-19(2,3)29-18(25)24-7-5-23(6-8-24)17-12-9-14(21)13(20(26)27)10-15(12)22-11-16(17)28-4/h9-11,26-27H,5-8H2,1-4H3.
What are the key properties of [6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid?
[6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid has a molecular weight of 421.69 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-7-yl]boronic acid is sourced from PubChem (CID 142602607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).