N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide

C18H20N2O3 — CID 35811729

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
SMILESO=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccco1
InChIInChI=1S/C18H20N2O3/c21-17(8-3-10-19-18(22)16-7-4-12-23-16)20-11-9-14-5-1-2-6-15(14)13-20/h1-2,4-7,12H,3,8-11,13H2,(H,19,22)
InChIKeyCYSFNLQCHOWSNA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.37
Rot. Bonds5

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide (PubChem CID 35811729) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
PubChem CID35811729
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
SMILESO=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccco1
InChIInChI=1S/C18H20N2O3/c21-17(8-3-10-19-18(22)16-7-4-12-23-16)20-11-9-14-5-1-2-6-15(14)13-20/h1-2,4-7,12H,3,8-11,13H2,(H,19,22)
InChIKeyCYSFNLQCHOWSNA-UHFFFAOYSA-N
XLogP2.37
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
N-[4-(4-benzoylpiperazin-1-yl)-4-oxobutyl]furan-2-carboxamide
CID 39757861
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-3-oxopropyl]furan-2-carboxamide
CID 38552373
N-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]furan-2-carboxamide
CID 79030088
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024404
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
CID 86938660
N-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]furan-2-carboxamide
CID 51318960
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791657
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 86938678
N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 26864415
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-(4-morpholin-4-ylbutyl)urea
CID 86939027
N-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butyl]furan-2-carboxamide
CID 35349485

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide (CID 35811729) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide is O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccco1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide?
The InChIKey is CYSFNLQCHOWSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-17(8-3-10-19-18(22)16-7-4-12-23-16)20-11-9-14-5-1-2-6-15(14)13-20/h1-2,4-7,12H,3,8-11,13H2,(H,19,22).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 35811729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).