1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C30H35N3O4 — CID 42861298

IUPAC1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N4CCN(C)CC4)o3)cc2C1c1cccc(C)c1
InChIInChI=1S/C30H35N3O4/c1-4-28(34)33-13-12-22-8-9-24(19-26(22)29(33)23-7-5-6-21(2)18-23)36-20-25-10-11-27(37-25)30(35)32-16-14-31(3)15-17-32/h5-11,18-19,29H,4,12-17,20H2,1-3H3
InChIKeyPXRRFXSKNGEPHR-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.44
Rot. Bonds6

About 1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 42861298) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID42861298
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N4CCN(C)CC4)o3)cc2C1c1cccc(C)c1
InChIInChI=1S/C30H35N3O4/c1-4-28(34)33-13-12-22-8-9-24(19-26(22)29(33)23-7-5-6-21(2)18-23)36-20-25-10-11-27(37-25)30(35)32-16-14-31(3)15-17-32/h5-11,18-19,29H,4,12-17,20H2,1-3H3
InChIKeyPXRRFXSKNGEPHR-UHFFFAOYSA-N
XLogP4.44
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 46059231
cyclopropyl-[(1R)-1-(3-methylphenyl)-7-[[5-(morpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 93337108
1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 98351709
1-[1-(3-fluorophenyl)-7-[[5-(thiomorpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 46059202
5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 46058971
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
N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42861042
5-[[(1R)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93336109
5-[[(1S)-1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93336108
5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethylfuran-2-carboxamide
CID 42861054
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
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42861017

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 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) is 1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N4CCN(C)CC4)o3)cc2C1c1cccc(C)c1.
What is the InChIKey of 1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is PXRRFXSKNGEPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-4-28(34)33-13-12-22-8-9-24(19-26(22)29(33)23-7-5-6-21(2)18-23)36-20-25-10-11-27(37-25)30(35)32-16-14-31(3)15-17-32/h5-11,18-19,29H,4,12-17,20H2,1-3H3.
What are the key properties of 1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 501.63 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 42861298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).