[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C28H29ClN4O — CID 134264280

IUPAC[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C28H29ClN4O/c29-23-10-9-22-19-31-27(30)25(26(22)18-23)11-6-20-4-7-21(8-5-20)28(34)33-16-12-24(13-17-33)32-14-2-1-3-15-32/h4-5,7-10,18-19,24H,1-3,12-17H2,(H2,30,31)
InChIKeyMJIHYVCLJYQLTI-UHFFFAOYSA-N
MW473.02 g/mol
LogP4.96
Rot. Bonds2

About [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 134264280) has the molecular formula C28H29ClN4O and a molecular weight of 473.02 g/mol. Its IUPAC name is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID134264280
Molecular FormulaC28H29ClN4O
Molecular Weight473.02 g/mol
Exact Mass472.20
IUPAC Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C28H29ClN4O/c29-23-10-9-22-19-31-27(30)25(26(22)18-23)11-6-20-4-7-21(8-5-20)28(34)33-16-12-24(13-17-33)32-14-2-1-3-15-32/h4-5,7-10,18-19,24H,1-3,12-17H2,(H2,30,31)
InChIKeyMJIHYVCLJYQLTI-UHFFFAOYSA-N
XLogP4.96
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-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-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 167104072
[4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone
CID 142291167
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-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
CID 161267017
3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium
CID 149205858
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
(6-chloro-3-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61045525
4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid
CID 129256827
[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58837239
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 134264280) is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1.
What is the InChIKey of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is MJIHYVCLJYQLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O/c29-23-10-9-22-19-31-27(30)25(26(22)18-23)11-6-20-4-7-21(8-5-20)28(34)33-16-12-24(13-17-33)32-14-2-1-3-15-32/h4-5,7-10,18-19,24H,1-3,12-17H2,(H2,30,31).
What are the key properties of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 473.02 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 134264280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).