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

C20H20N2O2 — CID 42790816

IUPAC[4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESC/C=C\Cn1c(C(=O)N2CCc3ccccc3C2)cc2occc21
InChIInChI=1S/C20H20N2O2/c1-2-3-10-22-17-9-12-24-19(17)13-18(22)20(23)21-11-8-15-6-4-5-7-16(15)14-21/h2-7,9,12-13H,8,10-11,14H2,1H3/b3-2-
InChIKeyNKSCTEVAAIRCTI-IHWYPQMZSA-N
MW320.39 g/mol
LogP4.01
Rot. Bonds3

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

[4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 42790816) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is [4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID42790816
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name[4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESC/C=C\Cn1c(C(=O)N2CCc3ccccc3C2)cc2occc21
InChIInChI=1S/C20H20N2O2/c1-2-3-10-22-17-9-12-24-19(17)13-18(22)20(23)21-11-8-15-6-4-5-7-16(15)14-21/h2-7,9,12-13H,8,10-11,14H2,1H3/b3-2-
InChIKeyNKSCTEVAAIRCTI-IHWYPQMZSA-N
XLogP4.01
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.01
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

3,4-dihydro-1H-isoquinolin-2-yl-[2-methyl-4-(2-methylprop-2-enyl)furo[3,2-b]pyrrol-5-yl]methanone
CID 42792726
(4-amino-1-methylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 43642494
10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893463
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylfuran-2-yl)methanone
CID 18108226
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
1-[4-[4-[(3-chlorophenyl)methyl]furo[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 42790770
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-5-phenylmethoxypyridin-4-one
CID 42440770
(4-bromo-1-cyclopropylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 43641097
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-yl]methanone
CID 56559589
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 42790816) is [4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is C/C=C\Cn1c(C(=O)N2CCc3ccccc3C2)cc2occc21.
What is the InChIKey of [4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is NKSCTEVAAIRCTI-IHWYPQMZSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-3-10-22-17-9-12-24-19(17)13-18(22)20(23)21-11-8-15-6-4-5-7-16(15)14-21/h2-7,9,12-13H,8,10-11,14H2,1H3/b3-2-.
What are the key properties of [4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 320.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-but-2-enyl]furo[3,2-b]pyrrol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 42790816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).