[2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid

C32H36BN3O5 — CID 89182506

IUPAC[2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid
SMILESCc1c(CC(=O)N2CCC(c3cccc(CN)c3)CC2)c(=O)oc2cc(N(C)Cc3ccccc3B(O)O)ccc12
InChIInChI=1S/C32H36BN3O5/c1-21-27-11-10-26(35(2)20-25-7-3-4-9-29(25)33(39)40)17-30(27)41-32(38)28(21)18-31(37)36-14-12-23(13-15-36)24-8-5-6-22(16-24)19-34/h3-11,16-17,23,39-40H,12-15,18-20,34H2,1-2H3
InChIKeyCTGCCAYTKBRCRI-UHFFFAOYSA-N
MW553.47 g/mol
LogP2.83
Rot. Bonds8

About [2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid

[2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid (PubChem CID 89182506) has the molecular formula C32H36BN3O5 and a molecular weight of 553.47 g/mol. Its IUPAC name is [2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid
PubChem CID89182506
Molecular FormulaC32H36BN3O5
Molecular Weight553.47 g/mol
Exact Mass553.27
IUPAC Name[2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid
SMILESCc1c(CC(=O)N2CCC(c3cccc(CN)c3)CC2)c(=O)oc2cc(N(C)Cc3ccccc3B(O)O)ccc12
InChIInChI=1S/C32H36BN3O5/c1-21-27-11-10-26(35(2)20-25-7-3-4-9-29(25)33(39)40)17-30(27)41-32(38)28(21)18-31(37)36-14-12-23(13-15-36)24-8-5-6-22(16-24)19-34/h3-11,16-17,23,39-40H,12-15,18-20,34H2,1-2H3
InChIKeyCTGCCAYTKBRCRI-UHFFFAOYSA-N
XLogP2.83
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid
CID 90274563
[2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid
CID 71005450
[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid
CID 67115113
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 23587168
[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid
CID 71005440
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 23587301
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-5-phenylpentan-1-one
CID 23587223
4-[3-(aminomethyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 141045958
3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one
CID 123990831

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid (CID 89182506) is [2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid is Cc1c(CC(=O)N2CCC(c3cccc(CN)c3)CC2)c(=O)oc2cc(N(C)Cc3ccccc3B(O)O)ccc12.
What is the InChIKey of [2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid?
The InChIKey is CTGCCAYTKBRCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BN3O5/c1-21-27-11-10-26(35(2)20-25-7-3-4-9-29(25)33(39)40)17-30(27)41-32(38)28(21)18-31(37)36-14-12-23(13-15-36)24-8-5-6-22(16-24)19-34/h3-11,16-17,23,39-40H,12-15,18-20,34H2,1-2H3.
What are the key properties of [2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid?
[2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid has a molecular weight of 553.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 89182506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).