[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride

C26H27ClN4O — CID 22266117

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride
SMILESCl.NCc1cccc(C2CCN(C(=O)c3cccc(C#Cc4ccc(N)nc4)c3)CC2)c1
InChIInChI=1S/C26H26N4O.ClH/c27-17-21-4-2-5-23(16-21)22-11-13-30(14-12-22)26(31)24-6-1-3-19(15-24)7-8-20-9-10-25(28)29-18-20;/h1-6,9-10,15-16,18,22H,11-14,17,27H2,(H2,28,29);1H
InChIKeyGPQTVSALFPGLGU-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.96
Rot. Bonds3

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride (PubChem CID 22266117) has the molecular formula C26H27ClN4O and a molecular weight of 446.98 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride
PubChem CID22266117
Molecular FormulaC26H27ClN4O
Molecular Weight446.98 g/mol
Exact Mass446.19
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride
SMILESCl.NCc1cccc(C2CCN(C(=O)c3cccc(C#Cc4ccc(N)nc4)c3)CC2)c1
InChIInChI=1S/C26H26N4O.ClH/c27-17-21-4-2-5-23(16-21)22-11-13-30(14-12-22)26(31)24-6-1-3-19(15-24)7-8-20-9-10-25(28)29-18-20;/h1-6,9-10,15-16,18,22H,11-14,17,27H2,(H2,28,29);1H
InChIKeyGPQTVSALFPGLGU-UHFFFAOYSA-N
XLogP3.96
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 159822835
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 22266034
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid
CID 10143021
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone
CID 22266041
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
CID 90207008
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 22266022
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone
CID 57403766
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride (CID 22266117) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride is Cl.NCc1cccc(C2CCN(C(=O)c3cccc(C#Cc4ccc(N)nc4)c3)CC2)c1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride?
The InChIKey is GPQTVSALFPGLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O.ClH/c27-17-21-4-2-5-23(16-21)22-11-13-30(14-12-22)26(31)24-6-1-3-19(15-24)7-8-20-9-10-25(28)29-18-20;/h1-6,9-10,15-16,18,22H,11-14,17,27H2,(H2,28,29);1H.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 22266117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).