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

C30H28N2O4S — CID 42861169

IUPAC[5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2cccs2)CC3)o1)N1CCCC1
InChIInChI=1S/C30H28N2O4S/c33-29(31-15-4-5-16-31)26-13-12-24(36-26)20-35-23-11-10-21-14-17-32(30(34)27-9-6-18-37-27)28(25(21)19-23)22-7-2-1-3-8-22/h1-3,6-13,18-19,28H,4-5,14-17,20H2
InChIKeyDYRDUQIMPFIFFQ-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.94
Rot. Bonds6

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

[5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42861169) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is [5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID42861169
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name[5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2cccs2)CC3)o1)N1CCCC1
InChIInChI=1S/C30H28N2O4S/c33-29(31-15-4-5-16-31)26-13-12-24(36-26)20-35-23-11-10-21-14-17-32(30(34)27-9-6-18-37-27)28(25(21)19-23)22-7-2-1-3-8-22/h1-3,6-13,18-19,28H,4-5,14-17,20H2
InChIKeyDYRDUQIMPFIFFQ-UHFFFAOYSA-N
XLogP5.94
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71955687
5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
CID 42860836
N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860838
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
2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone
CID 46058065
[5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42859718
5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide
CID 42861204
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
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
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

Frequently Asked Questions

What is the IUPAC name of [5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone (CID 42861169) is [5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2cccs2)CC3)o1)N1CCCC1.
What is the InChIKey of [5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DYRDUQIMPFIFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c33-29(31-15-4-5-16-31)26-13-12-24(36-26)20-35-23-11-10-21-14-17-32(30(34)27-9-6-18-37-27)28(25(21)19-23)22-7-2-1-3-8-22/h1-3,6-13,18-19,28H,4-5,14-17,20H2.
What are the key properties of [5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
[5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 512.63 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42861169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).