2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone

C29H30N4O — CID 117073238

IUPAC2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCc1cncc2cccc(NC3CCCN(C(=O)C(N)c4ccc(-c5ccccc5)cc4)C3)c12
InChIInChI=1S/C29H30N4O/c1-20-17-31-18-24-9-5-11-26(27(20)24)32-25-10-6-16-33(19-25)29(34)28(30)23-14-12-22(13-15-23)21-7-3-2-4-8-21/h2-5,7-9,11-15,17-18,25,28,32H,6,10,16,19,30H2,1H3
InChIKeyBEQFXIBLTOPQMW-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.31
Rot. Bonds5

About 2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone

2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 117073238) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID117073238
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCc1cncc2cccc(NC3CCCN(C(=O)C(N)c4ccc(-c5ccccc5)cc4)C3)c12
InChIInChI=1S/C29H30N4O/c1-20-17-31-18-24-9-5-11-26(27(20)24)32-25-10-6-16-33(19-25)29(34)28(30)23-14-12-22(13-15-23)21-7-3-2-4-8-21/h2-5,7-9,11-15,17-18,25,28,32H,6,10,16,19,30H2,1H3
InChIKeyBEQFXIBLTOPQMW-UHFFFAOYSA-N
XLogP5.31
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone with MolForge

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Related Compounds

(2S)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]propan-1-one
CID 117073226
2-amino-2-(4-fluorophenyl)-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 117073179
2-[4-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanol
CID 10039589
2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 120670409
N-[[(3S)-1-[(2R)-2-amino-2-phenylacetyl]piperidin-3-yl]methyl]acetamide
CID 124681917
2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride
CID 120670408
2-amino-1-(3-ethylpiperidin-1-yl)-2-phenylethanone
CID 43584547
1-(2-amino-2-phenylacetyl)-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119323511
2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 117073054
2-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106151707
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
2-amino-1-[3-(2-methylpropyl)piperidin-1-yl]-2-phenylethanone
CID 119337376

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone (CID 117073238) is 2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone is Cc1cncc2cccc(NC3CCCN(C(=O)C(N)c4ccc(-c5ccccc5)cc4)C3)c12.
What is the InChIKey of 2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is BEQFXIBLTOPQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-20-17-31-18-24-9-5-11-26(27(20)24)32-25-10-6-16-33(19-25)29(34)28(30)23-14-12-22(13-15-23)21-7-3-2-4-8-21/h2-5,7-9,11-15,17-18,25,28,32H,6,10,16,19,30H2,1H3.
What are the key properties of 2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone?
2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 450.59 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 117073238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).