[5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone

C32H32N2O4 — CID 42859718

IUPAC[5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(Cc2ccccc2)CC3)o1)N1CCOCC1
InChIInChI=1S/C32H32N2O4/c35-32(33-17-19-36-20-18-33)30-14-13-28(38-30)23-37-27-12-11-25-15-16-34(22-24-7-3-1-4-8-24)31(29(25)21-27)26-9-5-2-6-10-26/h1-14,21,31H,15-20,22-23H2
InChIKeyXKXLSXQKMUNNRF-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.48
Rot. Bonds7

About [5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone

[5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone (PubChem CID 42859718) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is [5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone
PubChem CID42859718
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name[5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(Cc2ccccc2)CC3)o1)N1CCOCC1
InChIInChI=1S/C32H32N2O4/c35-32(33-17-19-36-20-18-33)30-14-13-28(38-30)23-37-27-12-11-25-15-16-34(22-24-7-3-1-4-8-24)31(29(25)21-27)26-9-5-2-6-10-26/h1-14,21,31H,15-20,22-23H2
InChIKeyXKXLSXQKMUNNRF-UHFFFAOYSA-N
XLogP5.48
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 92987814
phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71955687
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
cyclopropyl-[(1R)-1-(3-methylphenyl)-7-[[5-(morpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 93337108
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-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42861169
N-ethyl-5-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42859697
5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide
CID 93336753
5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide
CID 42861204
N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide
CID 98422243
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-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860838

Frequently Asked Questions

What is the IUPAC name of [5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone (CID 42859718) is [5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone is O=C(c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(Cc2ccccc2)CC3)o1)N1CCOCC1.
What is the InChIKey of [5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone?
The InChIKey is XKXLSXQKMUNNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c35-32(33-17-19-36-20-18-33)30-14-13-28(38-30)23-37-27-12-11-25-15-16-34(22-24-7-3-1-4-8-24)31(29(25)21-27)26-9-5-2-6-10-26/h1-14,21,31H,15-20,22-23H2.
What are the key properties of [5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone?
[5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone has a molecular weight of 508.62 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42859718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).