[4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone

C24H24N4O — CID 142291167

IUPAC[4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone
SMILESCc1ccc2cnc(N)c(C#Cc3ccc(C(=O)N4CCC(N)CC4)cc3)c2c1
InChIInChI=1S/C24H24N4O/c1-16-2-6-19-15-27-23(26)21(22(19)14-16)9-5-17-3-7-18(8-4-17)24(29)28-12-10-20(25)11-13-28/h2-4,6-8,14-15,20H,10-13,25H2,1H3,(H2,26,27)
InChIKeyRBYXIBKTZZZAHA-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.09
Rot. Bonds1

About [4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone

[4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone (PubChem CID 142291167) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is [4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone
PubChem CID142291167
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone
SMILESCc1ccc2cnc(N)c(C#Cc3ccc(C(=O)N4CCC(N)CC4)cc3)c2c1
InChIInChI=1S/C24H24N4O/c1-16-2-6-19-15-27-23(26)21(22(19)14-16)9-5-17-3-7-18(8-4-17)24(29)28-12-10-20(25)11-13-28/h2-4,6-8,14-15,20H,10-13,25H2,1H3,(H2,26,27)
InChIKeyRBYXIBKTZZZAHA-UHFFFAOYSA-N
XLogP3.09
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid
CID 129256827
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 134264280
(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane
CID 142516094
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one
CID 159955526
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one
CID 158366302
[4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 167104072
(3-amino-5-methyl-1-benzothiophen-2-yl)-(4-aminopiperidin-1-yl)methanone
CID 107932238
4-(4-aminopiperidine-1-carbonyl)benzoic acid;hydrochloride
CID 178200611
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119376722
(4-aminopiperidin-1-yl)-(4-iodophenyl)methanone
CID 43556171
(4-aminopiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200428
4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 138724568

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone?
The IUPAC name of [4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone (CID 142291167) is [4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone.
What is the SMILES notation for [4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone?
The canonical SMILES for [4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone is Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)N4CCC(N)CC4)cc3)c2c1.
What is the InChIKey of [4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone?
The InChIKey is RBYXIBKTZZZAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O/c1-16-2-6-19-15-27-23(26)21(22(19)14-16)9-5-17-3-7-18(8-4-17)24(29)28-12-10-20(25)11-13-28/h2-4,6-8,14-15,20H,10-13,25H2,1H3,(H2,26,27).
What are the key properties of [4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone?
[4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone has a molecular weight of 384.48 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone is sourced from PubChem (CID 142291167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).