(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

C50H49BN4O5 — CID 52934631

IUPAC(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
SMILESNCc1cccc(C2CCN(C(=O)c3cccc([C@@]4(c5ccccc5)OB(c5ccc6c(C(=O)N7CCC(c8cccc(CN)c8)CC7)cccc6c5)OC4=O)c3)CC2)c1
InChIInChI=1S/C50H49BN4O5/c52-32-34-8-4-10-38(28-34)36-20-24-54(25-21-36)47(56)41-13-6-16-43(30-41)50(42-14-2-1-3-15-42)49(58)59-51(60-50)44-18-19-45-40(31-44)12-7-17-46(45)48(57)55-26-22-37(23-27-55)39-11-5-9-35(29-39)33-53/h1-19,28-31,36-37H,20-27,32-33,52-53H2/t50-/m1/s1
InChIKeyGPVHRBOIKNBRAC-VCZQVZGSSA-N
MW796.78 g/mol
LogP7.01
Rot. Bonds9

About (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

(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 (PubChem CID 52934631) has the molecular formula C50H49BN4O5 and a molecular weight of 796.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID52934631
Molecular FormulaC50H49BN4O5
Molecular Weight796.78 g/mol
Exact Mass796.38
IUPAC Name(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
SMILESNCc1cccc(C2CCN(C(=O)c3cccc([C@@]4(c5ccccc5)OB(c5ccc6c(C(=O)N7CCC(c8cccc(CN)c8)CC7)cccc6c5)OC4=O)c3)CC2)c1
InChIInChI=1S/C50H49BN4O5/c52-32-34-8-4-10-38(28-34)36-20-24-54(25-21-36)47(56)41-13-6-16-43(30-41)50(42-14-2-1-3-15-42)49(58)59-51(60-50)44-18-19-45-40(31-44)12-7-17-46(45)48(57)55-26-22-37(23-27-55)39-11-5-9-35(29-39)33-53/h1-19,28-31,36-37H,20-27,32-33,52-53H2/t50-/m1/s1
InChIKeyGPVHRBOIKNBRAC-VCZQVZGSSA-N
XLogP7.01
TPSA128.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.78
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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
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
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[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
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)phenyl]methanone
CID 90274526
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 23587319
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid
CID 169429254

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCc1cccc(C2CCN(C(=O)c3cccc([C@@]4(c5ccccc5)OB(c5ccc6c(C(=O)N7CCC(c8cccc(CN)c8)CC7)cccc6c5)OC4=O)c3)CC2)c1.
What is the InChIKey of (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?
The InChIKey is GPVHRBOIKNBRAC-VCZQVZGSSA-N. The full InChI is InChI=1S/C50H49BN4O5/c52-32-34-8-4-10-38(28-34)36-20-24-54(25-21-36)47(56)41-13-6-16-43(30-41)50(42-14-2-1-3-15-42)49(58)59-51(60-50)44-18-19-45-40(31-44)12-7-17-46(45)48(57)55-26-22-37(23-27-55)39-11-5-9-35(29-39)33-53/h1-19,28-31,36-37H,20-27,32-33,52-53H2/t50-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 796.78 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 52934631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).