[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C30H30N2O3 — CID 3665468

IUPAC[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1
InChIInChI=1S/C30H30N2O3/c1-34-27-13-11-24(12-14-27)20-31(19-23-7-3-2-4-8-23)22-28-15-16-29(35-28)30(33)32-18-17-25-9-5-6-10-26(25)21-32/h2-16H,17-22H2,1H3
InChIKeyIALPELOWYVDKDI-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.69
Rot. Bonds8

About [5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 3665468) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is [5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID3665468
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1
InChIInChI=1S/C30H30N2O3/c1-34-27-13-11-24(12-14-27)20-31(19-23-7-3-2-4-8-23)22-28-15-16-29(35-28)30(33)32-18-17-25-9-5-6-10-26(25)21-32/h2-16H,17-22H2,1H3
InChIKeyIALPELOWYVDKDI-UHFFFAOYSA-N
XLogP5.69
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

[5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4270423
3,4-dihydro-1H-isoquinolin-2-yl-[5-[[(3-methoxyphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]methanone
CID 42750729
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 1084331
1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 4029039
[5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3689818
[5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 5003913
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27082850
[5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3898909
5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-[(2S)-3-methylbutan-2-yl]furan-2-carboxamide
CID 7417815
ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3376338
[5-[[(3-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 1200054
[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 5180717

Frequently Asked Questions

What is the IUPAC name of [5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 3665468) is [5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1ccc(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1.
What is the InChIKey of [5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is IALPELOWYVDKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-34-27-13-11-24(12-14-27)20-31(19-23-7-3-2-4-8-23)22-28-15-16-29(35-28)30(33)32-18-17-25-9-5-6-10-26(25)21-32/h2-16H,17-22H2,1H3.
What are the key properties of [5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 466.58 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 3665468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).