N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide

C34H36N2O5 — CID 42860944

IUPACN-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)C(c3ccc(C)cc3)N(C(=O)CC(C)C)CC4)o2)cc1
InChIInChI=1S/C34H36N2O5/c1-22(2)19-32(37)36-18-17-24-9-12-28(20-30(24)33(36)25-7-5-23(3)6-8-25)40-21-29-15-16-31(41-29)34(38)35-26-10-13-27(39-4)14-11-26/h5-16,20,22,33H,17-19,21H2,1-4H3,(H,35,38)
InChIKeyOLQVPGIXQZIZSB-UHFFFAOYSA-N
MW552.67 g/mol
LogP6.95
Rot. Bonds9

About N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide

N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (PubChem CID 42860944) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
PubChem CID42860944
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC NameN-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)C(c3ccc(C)cc3)N(C(=O)CC(C)C)CC4)o2)cc1
InChIInChI=1S/C34H36N2O5/c1-22(2)19-32(37)36-18-17-24-9-12-28(20-30(24)33(36)25-7-5-23(3)6-8-25)40-21-29-15-16-31(41-29)34(38)35-26-10-13-27(39-4)14-11-26/h5-16,20,22,33H,17-19,21H2,1-4H3,(H,35,38)
InChIKeyOLQVPGIXQZIZSB-UHFFFAOYSA-N
XLogP6.95
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide
CID 42860946
5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 42860974
N-(cyclopropylmethyl)-5-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 93336646
N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860739
3-methyl-1-[1-(4-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 42861239
5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide
CID 42861001
5-[[(1S)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
CID 93336344
5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 46058992
N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 42859945
5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 46058756
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42861017
5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 93336597

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (CID 42860944) is N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is COc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)C(c3ccc(C)cc3)N(C(=O)CC(C)C)CC4)o2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
The InChIKey is OLQVPGIXQZIZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-22(2)19-32(37)36-18-17-24-9-12-28(20-30(24)33(36)25-7-5-23(3)6-8-25)40-21-29-15-16-31(41-29)34(38)35-26-10-13-27(39-4)14-11-26/h5-16,20,22,33H,17-19,21H2,1-4H3,(H,35,38).
What are the key properties of N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?
N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide has a molecular weight of 552.67 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is sourced from PubChem (CID 42860944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).