isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone

C23H20N2O — CID 166371302

IUPACisoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone
SMILESO=C(c1cncc2ccccc12)N1CC2(CC=CC2)C1c1ccccc1
InChIInChI=1S/C23H20N2O/c26-22(20-15-24-14-18-10-4-5-11-19(18)20)25-16-23(12-6-7-13-23)21(25)17-8-2-1-3-9-17/h1-11,14-15,21H,12-13,16H2
InChIKeyDLOVXOFQIVMJMB-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.77
Rot. Bonds2

About isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone

isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone (PubChem CID 166371302) has the molecular formula C23H20N2O and a molecular weight of 340.43 g/mol. Its IUPAC name is isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone.

Molecular Properties

Compound Nameisoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone
PubChem CID166371302
Molecular FormulaC23H20N2O
Molecular Weight340.43 g/mol
Exact Mass340.16
IUPAC Nameisoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone
SMILESO=C(c1cncc2ccccc12)N1CC2(CC=CC2)C1c1ccccc1
InChIInChI=1S/C23H20N2O/c26-22(20-15-24-14-18-10-4-5-11-19(18)20)25-16-23(12-6-7-13-23)21(25)17-8-2-1-3-9-17/h1-11,14-15,21H,12-13,16H2
InChIKeyDLOVXOFQIVMJMB-UHFFFAOYSA-N
XLogP4.77
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid
CID 120515002
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 97246459
butane;isoquinolin-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 143724732
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-phenyl-2-azaspiro[3.4]oct-6-ene-2-carboxamide
CID 154770271
3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529797
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 129352310
[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-isoquinolin-4-ylmethanone
CID 97250578
3-(3-phenyl-2-azaspiro[3.4]octane-2-carbonyl)-1H-pyridin-2-one
CID 128658185
[1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone
CID 116604076
[4-benzhydryl-3-(2-hydroxyethyl)piperazin-1-yl]-isoquinolin-4-ylmethanone
CID 178079698
2-isoquinolin-4-yl-1-(2-phenylazetidin-1-yl)ethanone
CID 166348905
isoquinolin-4-yl-(3-methyloxolan-2-yl)methanone
CID 114971893

Frequently Asked Questions

What is the IUPAC name of isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone?
The IUPAC name of isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone (CID 166371302) is isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone.
What is the SMILES notation for isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone?
The canonical SMILES for isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone is O=C(c1cncc2ccccc12)N1CC2(CC=CC2)C1c1ccccc1.
What is the InChIKey of isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone?
The InChIKey is DLOVXOFQIVMJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O/c26-22(20-15-24-14-18-10-4-5-11-19(18)20)25-16-23(12-6-7-13-23)21(25)17-8-2-1-3-9-17/h1-11,14-15,21H,12-13,16H2.
What are the key properties of isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone?
isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone has a molecular weight of 340.43 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-4-yl-(3-phenyl-2-azaspiro[3.4]oct-6-en-2-yl)methanone is sourced from PubChem (CID 166371302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).