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

2-(Pyridin-3-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2851045
N-[4-[(1S)-1-amino-2-oxo-2-pyrrolidin-1-ylethyl]cyclohexyl]isoquinoline-4-carboxamide
CID 44360734
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-4-carboxamide
CID 71655624
3,4-dihydro-1H-isoquinolin-2-yl(pyridin-3-yl)methanone
CID 668908
N,N,N',N'-tetraethyl-4-phenylpyridine-3,5-dicarboxamide
CID 1070243
US9346814, Ref Cmpd No 8
CID 78140062
3-Pyridinecarboxamide, N,N-diethyl-5-phenyl-
CID 98816
1-(Isoquinolin-4-YL)ethanone
CID 13227324
Itrocainide
CID 3038480
(Isoquinolin-4-yl)(4-phenylpiperazin-1-yl)methanone
CID 156907025
N-benzyl-N-propan-2-ylquinoline-3-carboxamide
CID 8031613
N-[4-(dimethylamino)butyl]phenanthridine-4-carboxamide;hydrochloride
CID 45262899

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).