phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C32H30N2O4 — CID 71955687

IUPACphenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccccc2)CC3)o1)N1CCCC1
InChIInChI=1S/C32H30N2O4/c35-31(25-11-5-2-6-12-25)34-20-17-23-13-14-26(21-28(23)30(34)24-9-3-1-4-10-24)37-22-27-15-16-29(38-27)32(36)33-18-7-8-19-33/h1-6,9-16,21,30H,7-8,17-20,22H2
InChIKeyDBPKGAPSDKQQIC-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.88
Rot. Bonds6

About phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 71955687) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID71955687
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Namephenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccccc2)CC3)o1)N1CCCC1
InChIInChI=1S/C32H30N2O4/c35-31(25-11-5-2-6-12-25)34-20-17-23-13-14-26(21-28(23)30(34)24-9-3-1-4-10-24)37-22-27-15-16-29(38-27)32(36)33-18-7-8-19-33/h1-6,9-16,21,30H,7-8,17-20,22H2
InChIKeyDBPKGAPSDKQQIC-UHFFFAOYSA-N
XLogP5.88
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
[5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42861169
5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide
CID 42861204
[5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42859718
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
5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide
CID 93336753
cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[5-(morpholine-4-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 93336798
N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide
CID 98422243
5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
CID 42860836
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-[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 phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 71955687) is phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccccc2)CC3)o1)N1CCCC1.
What is the InChIKey of phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is DBPKGAPSDKQQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c35-31(25-11-5-2-6-12-25)34-20-17-23-13-14-26(21-28(23)30(34)24-9-3-1-4-10-24)37-22-27-15-16-29(38-27)32(36)33-18-7-8-19-33/h1-6,9-16,21,30H,7-8,17-20,22H2.
What are the key properties of phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 506.60 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 71955687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).