3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone

C21H22N2O2 — CID 42792726

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone
SMILESC=C(C)Cn1c(C(=O)N2CCc3ccccc3C2)cc2oc(C)cc21
InChIInChI=1S/C21H22N2O2/c1-14(2)12-23-18-10-15(3)25-20(18)11-19(23)21(24)22-9-8-16-6-4-5-7-17(16)13-22/h4-7,10-11H,1,8-9,12-13H2,2-3H3
InChIKeyCIVFZQBPWNKELH-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.32
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone (PubChem CID 42792726) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone
PubChem CID42792726
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone
SMILESC=C(C)Cn1c(C(=O)N2CCc3ccccc3C2)cc2oc(C)cc21
InChIInChI=1S/C21H22N2O2/c1-14(2)12-23-18-10-15(3)25-20(18)11-19(23)21(24)22-9-8-16-6-4-5-7-17(16)13-22/h4-7,10-11H,1,8-9,12-13H2,2-3H3
InChIKeyCIVFZQBPWNKELH-UHFFFAOYSA-N
XLogP4.32
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42790816
(4-amino-1-methylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 43642494
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,5-trimethylfuran-3-yl)methanone
CID 36674970
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylfuran-2-yl)methanone
CID 110852371
3,4-dihydro-1H-isoquinolin-2-yl-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone
CID 84575628
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylfuran-2-yl)methanone
CID 18108226
3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone
CID 49014027
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylmethoxypyridin-4-one
CID 42440770
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)acetamide
CID 113168278
(4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 43641097

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone (CID 42792726) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone is C=C(C)Cn1c(C(=O)N2CCc3ccccc3C2)cc2oc(C)cc21.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone?
The InChIKey is CIVFZQBPWNKELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14(2)12-23-18-10-15(3)25-20(18)11-19(23)21(24)22-9-8-16-6-4-5-7-17(16)13-22/h4-7,10-11H,1,8-9,12-13H2,2-3H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone has a molecular weight of 334.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone is sourced from PubChem (CID 42792726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).