N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C25H28N4O3 — CID 86903712

IUPACN-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1ccc(NC(=O)Nc2cccc3c2CCN(CC(=O)NC(C)c2ccco2)C3)cc1
InChIInChI=1S/C25H28N4O3/c1-17-8-10-20(11-9-17)27-25(31)28-22-6-3-5-19-15-29(13-12-21(19)22)16-24(30)26-18(2)23-7-4-14-32-23/h3-11,14,18H,12-13,15-16H2,1-2H3,(H,26,30)(H2,27,28,31)
InChIKeyFZLWRXIAMQFIGR-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.47
Rot. Bonds6

About N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 86903712) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID86903712
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1ccc(NC(=O)Nc2cccc3c2CCN(CC(=O)NC(C)c2ccco2)C3)cc1
InChIInChI=1S/C25H28N4O3/c1-17-8-10-20(11-9-17)27-25(31)28-22-6-3-5-19-15-29(13-12-21(19)22)16-24(30)26-18(2)23-7-4-14-32-23/h3-11,14,18H,12-13,15-16H2,1-2H3,(H,26,30)(H2,27,28,31)
InChIKeyFZLWRXIAMQFIGR-UHFFFAOYSA-N
XLogP4.47
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 126826797
N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
CID 75463073
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321649
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 86950826
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8596472
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321663
1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119780223
N-[1-(furan-2-yl)ethyl]-2-piperazin-1-ylacetamide
CID 43162415
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8597892

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 86903712) is N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is Cc1ccc(NC(=O)Nc2cccc3c2CCN(CC(=O)NC(C)c2ccco2)C3)cc1.
What is the InChIKey of N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is FZLWRXIAMQFIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-8-10-20(11-9-17)27-25(31)28-22-6-3-5-19-15-29(13-12-21(19)22)16-24(30)26-18(2)23-7-4-14-32-23/h3-11,14,18H,12-13,15-16H2,1-2H3,(H,26,30)(H2,27,28,31).
What are the key properties of N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 432.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 86903712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).