6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one

C25H25NO4 — CID 18963869

IUPAC6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOC(COc1ccc2c(c1)CCN(c1cccc(-c3ccccc3)c1)C2=O)OC
InChIInChI=1S/C25H25NO4/c1-28-24(29-2)17-30-22-11-12-23-20(16-22)13-14-26(25(23)27)21-10-6-9-19(15-21)18-7-4-3-5-8-18/h3-12,15-16,24H,13-14,17H2,1-2H3
InChIKeyMPEHHYLSTKVCIK-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.55
Rot. Bonds7

About 6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one

6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 18963869) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID18963869
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOC(COc1ccc2c(c1)CCN(c1cccc(-c3ccccc3)c1)C2=O)OC
InChIInChI=1S/C25H25NO4/c1-28-24(29-2)17-30-22-11-12-23-20(16-22)13-14-26(25(23)27)21-10-6-9-19(15-21)18-7-4-3-5-8-18/h3-12,15-16,24H,13-14,17H2,1-2H3
InChIKeyMPEHHYLSTKVCIK-UHFFFAOYSA-N
XLogP4.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-Phenylethylcrinasiadine
CID 71452576
6,7-diethoxy-1,2-diphenyl-1,4-dihydroisoquinolin-3(2H)-one
CID 4371557
2,8-Dihydroxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11,12-dihydrobenzo[c]phenanthridin-6-one
CID 10928963
2-[3-[[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11178659
2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11328662
Benzamide, 3,4-dimethoxy-N-[[3-[[(1,2,3,4-tetrahydro-7-isoquinolinyl)amino]carbonyl]phenyl]methyl]-
CID 25057409
3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin-6-ylcarbamoyl)-benzyl]-benzamide
CID 25057668
3,4-Dimethoxy-N-[3-(2-methyl-1,2,3,4-tetrahydro-isoquinolin-7-ylcarbamoyl)-benzyl]-benzamide
CID 25057933
2-[4-methyl-3-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 53494965
2-[2-methyl-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56658145
2-[2-fluoro-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56658146
2-[3-[ethyl-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56668527

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one (CID 18963869) is 6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one is COC(COc1ccc2c(c1)CCN(c1cccc(-c3ccccc3)c1)C2=O)OC.
What is the InChIKey of 6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is MPEHHYLSTKVCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-28-24(29-2)17-30-22-11-12-23-20(16-22)13-14-26(25(23)27)21-10-6-9-19(15-21)18-7-4-3-5-8-18/h3-12,15-16,24H,13-14,17H2,1-2H3.
What are the key properties of 6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one?
6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 403.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 18963869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).