5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide

C30H33FN2O4 — CID 46058651

IUPAC5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
SMILESCCCNC(=O)c1ccc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)C2CCCC2)CC3)o1
InChIInChI=1S/C30H33FN2O4/c1-2-16-32-29(34)27-14-13-25(37-27)19-36-24-12-9-20-15-17-33(30(35)22-5-3-4-6-22)28(26(20)18-24)21-7-10-23(31)11-8-21/h7-14,18,22,28H,2-6,15-17,19H2,1H3,(H,32,34)
InChIKeyNEWGBJINWHGMGY-UHFFFAOYSA-N
MW504.60 g/mol
LogP5.80
Rot. Bonds8

About 5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide

5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide (PubChem CID 46058651) has the molecular formula C30H33FN2O4 and a molecular weight of 504.60 g/mol. Its IUPAC name is 5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
PubChem CID46058651
Molecular FormulaC30H33FN2O4
Molecular Weight504.60 g/mol
Exact Mass504.24
IUPAC Name5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
SMILESCCCNC(=O)c1ccc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)C2CCCC2)CC3)o1
InChIInChI=1S/C30H33FN2O4/c1-2-16-32-29(34)27-14-13-25(37-27)19-36-24-12-9-20-15-17-33(30(35)22-5-3-4-6-22)28(26(20)18-24)21-7-10-23(31)11-8-21/h7-14,18,22,28H,2-6,15-17,19H2,1H3,(H,32,34)
InChIKeyNEWGBJINWHGMGY-UHFFFAOYSA-N
XLogP5.80
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
CID 93336357
5-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
CID 46059014
N-benzyl-5-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 98265289
5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 93336074
5-[[2-acetyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
CID 46058751
5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 42860973
5-[[(1R)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide
CID 93337116
5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 42860974
N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 93336076
5-[[2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-cyclopropylfuran-2-carboxamide
CID 46058920
5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 93336597
(2S)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93291725

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide?
The IUPAC name of 5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide (CID 46058651) is 5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide.
What is the SMILES notation for 5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide?
The canonical SMILES for 5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide is CCCNC(=O)c1ccc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)C2CCCC2)CC3)o1.
What is the InChIKey of 5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide?
The InChIKey is NEWGBJINWHGMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O4/c1-2-16-32-29(34)27-14-13-25(37-27)19-36-24-12-9-20-15-17-33(30(35)22-5-3-4-6-22)28(26(20)18-24)21-7-10-23(31)11-8-21/h7-14,18,22,28H,2-6,15-17,19H2,1H3,(H,32,34).
What are the key properties of 5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide?
5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide is sourced from PubChem (CID 46058651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).