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

C43H45BN4O4 — CID 71009023

IUPAC2-[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
SMILESNCc1cccc(C2CCN(C(=O)Cc3ccc(B4Oc5cc6cccc(C(=O)N7CCC(c8cccc(CN)c8)CC7)c6cc5O4)cc3)CC2)c1
InChIInChI=1S/C43H45BN4O4/c45-27-30-4-1-6-34(22-30)32-14-18-47(19-15-32)42(49)24-29-10-12-37(13-11-29)44-51-40-25-36-8-3-9-38(39(36)26-41(40)52-44)43(50)48-20-16-33(17-21-48)35-7-2-5-31(23-35)28-46/h1-13,22-23,25-26,32-33H,14-21,24,27-28,45-46H2
InChIKeyIPNZVTOSDAUVRA-UHFFFAOYSA-N
MW692.67 g/mol
LogP5.89
Rot. Bonds8

About 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

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 (PubChem CID 71009023) has the molecular formula C43H45BN4O4 and a molecular weight of 692.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID71009023
Molecular FormulaC43H45BN4O4
Molecular Weight692.67 g/mol
Exact Mass692.35
IUPAC Name2-[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
SMILESNCc1cccc(C2CCN(C(=O)Cc3ccc(B4Oc5cc6cccc(C(=O)N7CCC(c8cccc(CN)c8)CC7)c6cc5O4)cc3)CC2)c1
InChIInChI=1S/C43H45BN4O4/c45-27-30-4-1-6-34(22-30)32-14-18-47(19-15-32)42(49)24-29-10-12-37(13-11-29)44-51-40-25-36-8-3-9-38(39(36)26-41(40)52-44)43(50)48-20-16-33(17-21-48)35-7-2-5-31(23-35)28-46/h1-13,22-23,25-26,32-33H,14-21,24,27-28,45-46H2
InChIKeyIPNZVTOSDAUVRA-UHFFFAOYSA-N
XLogP5.89
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid
CID 67115113
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 23587338
(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-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-hydroxybenzamide
CID 67115123
[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]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCc1cccc(C2CCN(C(=O)Cc3ccc(B4Oc5cc6cccc(C(=O)N7CCC(c8cccc(CN)c8)CC7)c6cc5O4)cc3)CC2)c1.
What is the InChIKey of 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?
The InChIKey is IPNZVTOSDAUVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45BN4O4/c45-27-30-4-1-6-34(22-30)32-14-18-47(19-15-32)42(49)24-29-10-12-37(13-11-29)44-51-40-25-36-8-3-9-38(39(36)26-41(40)52-44)43(50)48-20-16-33(17-21-48)35-7-2-5-31(23-35)28-46/h1-13,22-23,25-26,32-33H,14-21,24,27-28,45-46H2.
What are the key properties of 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?
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 has a molecular weight of 692.67 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71009023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).