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

C28H28ClN5O — CID 167104072

IUPAC[4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILES[H]/N=N/c1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C28H28ClN5O/c29-23-10-9-22-19-31-27(32-30)25(26(22)18-23)11-6-20-4-7-21(8-5-20)28(35)34-16-12-24(13-17-34)33-14-2-1-3-15-33/h4-5,7-10,18-19,24,30H,1-3,12-17H2/b32-30+
InChIKeyKFSJTQVSJNRTIY-NHQGMKOOSA-N
MW486.02 g/mol
LogP6.04
Rot. Bonds3

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

[4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 167104072) has the molecular formula C28H28ClN5O and a molecular weight of 486.02 g/mol. Its IUPAC name is [4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID167104072
Molecular FormulaC28H28ClN5O
Molecular Weight486.02 g/mol
Exact Mass485.20
IUPAC Name[4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILES[H]/N=N/c1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C28H28ClN5O/c29-23-10-9-22-19-31-27(32-30)25(26(22)18-23)11-6-20-4-7-21(8-5-20)28(35)34-16-12-24(13-17-34)33-14-2-1-3-15-33/h4-5,7-10,18-19,24,30H,1-3,12-17H2/b32-30+
InChIKeyKFSJTQVSJNRTIY-NHQGMKOOSA-N
XLogP6.04
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-(6-chloro-3-diazenylisoquinolin-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-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 134264280
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(6-chloro-3-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61045525
[4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone
CID 142291167
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
CID 90483391
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
[4-(azepan-1-yl)piperidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110667059
[3-chloro-4-(pyrimidin-2-ylamino)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 118731636
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479

Frequently Asked Questions

What is the IUPAC name of [4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 167104072) is [4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is [H]/N=N/c1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1.
What is the InChIKey of [4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is KFSJTQVSJNRTIY-NHQGMKOOSA-N. The full InChI is InChI=1S/C28H28ClN5O/c29-23-10-9-22-19-31-27(32-30)25(26(22)18-23)11-6-20-4-7-21(8-5-20)28(35)34-16-12-24(13-17-34)33-14-2-1-3-15-33/h4-5,7-10,18-19,24,30H,1-3,12-17H2/b32-30+.
What are the key properties of [4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 486.02 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6-chloro-3-diazenylisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 167104072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).