[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone

C41H43BN4O3 — CID 173047446

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cccc4cc5c(cc34)OB(c3ccc(N4CCC(c6cccc(CN)c6)CC4)cc3)O5)CC2)c1
InChIInChI=1S/C41H43BN4O3/c43-26-28-4-1-6-32(22-28)30-14-18-45(19-15-30)36-12-10-35(11-13-36)42-48-39-24-34-8-3-9-37(38(34)25-40(39)49-42)41(47)46-20-16-31(17-21-46)33-7-2-5-29(23-33)27-44/h1-13,22-25,30-31H,14-21,26-27,43-44H2
InChIKeyCPVBLOATVBWJOY-UHFFFAOYSA-N
MW650.63 g/mol
LogP6.33
Rot. Bonds7

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone (PubChem CID 173047446) has the molecular formula C41H43BN4O3 and a molecular weight of 650.63 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone
PubChem CID173047446
Molecular FormulaC41H43BN4O3
Molecular Weight650.63 g/mol
Exact Mass650.34
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cccc4cc5c(cc34)OB(c3ccc(N4CCC(c6cccc(CN)c6)CC4)cc3)O5)CC2)c1
InChIInChI=1S/C41H43BN4O3/c43-26-28-4-1-6-32(22-28)30-14-18-45(19-15-30)36-12-10-35(11-13-36)42-48-39-24-34-8-3-9-37(38(34)25-40(39)49-42)41(47)46-20-16-31(17-21-46)33-7-2-5-29(23-33)27-44/h1-13,22-25,30-31H,14-21,26-27,43-44H2
InChIKeyCPVBLOATVBWJOY-UHFFFAOYSA-N
XLogP6.33
TPSA94.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.63
LogP ≤ 56.33
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

2-[4-[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]benzo[f][1,3,2]benzodioxaborol-2-yl]phenyl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone
CID 71009023
(5R)-2-[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]-5-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5-phenyl-1,3,2-dioxaborolan-4-one
CID 52934631
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 23587338
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 23587301
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 23587319
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[hydroxy(dimethyl)silyl]-1H-indol-4-yl]methanone
CID 90213723
[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-3-yl]boronic acid
CID 90207011
(2-amino-3,5-dichlorophenyl)-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
CID 23587256
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 70947721

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone (CID 173047446) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone is NCc1cccc(C2CCN(C(=O)c3cccc4cc5c(cc34)OB(c3ccc(N4CCC(c6cccc(CN)c6)CC4)cc3)O5)CC2)c1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone?
The InChIKey is CPVBLOATVBWJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43BN4O3/c43-26-28-4-1-6-32(22-28)30-14-18-45(19-15-30)36-12-10-35(11-13-36)42-48-39-24-34-8-3-9-37(38(34)25-40(39)49-42)41(47)46-20-16-31(17-21-46)33-7-2-5-29(23-33)27-44/h1-13,22-25,30-31H,14-21,26-27,43-44H2.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone has a molecular weight of 650.63 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[4-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]phenyl]benzo[f][1,3,2]benzodioxaborol-5-yl]methanone is sourced from PubChem (CID 173047446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).