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

C32H39N3O4 — CID 42861239

IUPAC3-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
SMILESCc1ccc(C2c3cc(OCc4ccc(C(=O)N5CCN(C)CC5)o4)ccc3CCN2C(=O)CC(C)C)cc1
InChIInChI=1S/C32H39N3O4/c1-22(2)19-30(36)35-14-13-24-9-10-26(20-28(24)31(35)25-7-5-23(3)6-8-25)38-21-27-11-12-29(39-27)32(37)34-17-15-33(4)16-18-34/h5-12,20,22,31H,13-19,21H2,1-4H3
InChIKeyOYNTUVVBJDUIPM-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.07
Rot. Bonds7

About 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

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 (PubChem CID 42861239) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID42861239
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Name3-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
SMILESCc1ccc(C2c3cc(OCc4ccc(C(=O)N5CCN(C)CC5)o4)ccc3CCN2C(=O)CC(C)C)cc1
InChIInChI=1S/C32H39N3O4/c1-22(2)19-30(36)35-14-13-24-9-10-26(20-28(24)31(35)25-7-5-23(3)6-8-25)38-21-27-11-12-29(39-27)32(37)34-17-15-33(4)16-18-34/h5-12,20,22,31H,13-19,21H2,1-4H3
InChIKeyOYNTUVVBJDUIPM-UHFFFAOYSA-N
XLogP5.07
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[1-(4-fluorophenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 46059029
N-(cyclopropylmethyl)-5-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 93336646
1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 42861298
N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860944
5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide
CID 42860946
5-[[(1S)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
CID 93336344
2-methyl-1-[(1S)-1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 93337280
cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[5-(morpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 93336798
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-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 93336597
3-methyl-1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 93335748
N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 46058616

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2c3cc(OCc4ccc(C(=O)N5CCN(C)CC5)o4)ccc3CCN2C(=O)CC(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is OYNTUVVBJDUIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-22(2)19-30(36)35-14-13-24-9-10-26(20-28(24)31(35)25-7-5-23(3)6-8-25)38-21-27-11-12-29(39-27)32(37)34-17-15-33(4)16-18-34/h5-12,20,22,31H,13-19,21H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 529.68 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42861239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).