2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide

C45H49BN6O6 — CID 52935523

IUPAC2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
SMILESC[C@@]1(CC(=O)Nc2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)OB(c2cccc3[nH]c(C(=O)N4CCC(c5cccc(CN)c5)CC4)cc23)OC1=O
InChIInChI=1S/C45H49BN6O6/c1-45(26-41(53)49-36-11-4-10-35(24-36)42(54)51-18-14-31(15-19-51)33-8-2-6-29(22-33)27-47)44(56)57-46(58-45)38-12-5-13-39-37(38)25-40(50-39)43(55)52-20-16-32(17-21-52)34-9-3-7-30(23-34)28-48/h2-13,22-25,31-32,50H,14-21,26-28,47-48H2,1H3,(H,49,53)/t45-/m0/s1
InChIKeyMSIGTHQXHVWXHV-GWHBCOKCSA-N
MW780.74 g/mol
LogP5.18
Rot. Bonds10

About 2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide

2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide (PubChem CID 52935523) has the molecular formula C45H49BN6O6 and a molecular weight of 780.74 g/mol. Its IUPAC name is 2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
PubChem CID52935523
Molecular FormulaC45H49BN6O6
Molecular Weight780.74 g/mol
Exact Mass780.38
IUPAC Name2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
SMILESC[C@@]1(CC(=O)Nc2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)OB(c2cccc3[nH]c(C(=O)N4CCC(c5cccc(CN)c5)CC4)cc23)OC1=O
InChIInChI=1S/C45H49BN6O6/c1-45(26-41(53)49-36-11-4-10-35(24-36)42(54)51-18-14-31(15-19-51)33-8-2-6-29(22-33)27-47)44(56)57-46(58-45)38-12-5-13-39-37(38)25-40(50-39)43(55)52-20-16-32(17-21-52)34-9-3-7-30(23-34)28-48/h2-13,22-25,31-32,50H,14-21,26-28,47-48H2,1H3,(H,49,53)/t45-/m0/s1
InChIKeyMSIGTHQXHVWXHV-GWHBCOKCSA-N
XLogP5.18
TPSA173.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.74
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide
CID 123887989
(1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide
CID 71008994
[3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
CID 52933219
N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[(4S)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-3-yl]-5-oxo-4-phenyl-1,3,2-dioxaborolan-4-yl]acetamide
CID 71008410
(2R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-2-hydroxypropanoic acid
CID 52933708
1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
CID 67115231
2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-6-methyl-8H-[1,3,2]dioxaborolo[4,5-h]chromen-7-yl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone
CID 123580434
[3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone;2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]-1-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]ethanone
CID 158780887
2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one
CID 75964967
[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]-[3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 22266022
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-[hydroxy(dimethyl)silyl]-1H-indol-4-yl]methanone
CID 90213723

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
The IUPAC name of 2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide (CID 52935523) is 2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for 2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for 2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide is C[C@@]1(CC(=O)Nc2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)OB(c2cccc3[nH]c(C(=O)N4CCC(c5cccc(CN)c5)CC4)cc23)OC1=O.
What is the InChIKey of 2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
The InChIKey is MSIGTHQXHVWXHV-GWHBCOKCSA-N. The full InChI is InChI=1S/C45H49BN6O6/c1-45(26-41(53)49-36-11-4-10-35(24-36)42(54)51-18-14-31(15-19-51)33-8-2-6-29(22-33)27-47)44(56)57-46(58-45)38-12-5-13-39-37(38)25-40(50-39)43(55)52-20-16-32(17-21-52)34-9-3-7-30(23-34)28-48/h2-13,22-25,31-32,50H,14-21,26-28,47-48H2,1H3,(H,49,53)/t45-/m0/s1.
What are the key properties of 2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide has a molecular weight of 780.74 g/mol, XLogP of 5.18, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 52935523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).