2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid

C28H32N2O5 — CID 123273688

IUPAC2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid
SMILESCCCCCCC(CC(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C28H32N2O5/c1-2-3-4-5-11-20(28(34)35)17-25(31)29-16-15-19-10-6-7-12-21(19)24(29)18-30-26(32)22-13-8-9-14-23(22)27(30)33/h6-10,12-14,20,24H,2-5,11,15-18H2,1H3,(H,34,35)
InChIKeyONKICKPYMMOFHY-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.47
Rot. Bonds10

About 2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid

2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid (PubChem CID 123273688) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid.

Molecular Properties

Compound Name2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid
PubChem CID123273688
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid
SMILESCCCCCCC(CC(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C28H32N2O5/c1-2-3-4-5-11-20(28(34)35)17-25(31)29-16-15-19-10-6-7-12-21(19)24(29)18-30-26(32)22-13-8-9-14-23(22)27(30)33/h6-10,12-14,20,24H,2-5,11,15-18H2,1H3,(H,34,35)
InChIKeyONKICKPYMMOFHY-UHFFFAOYSA-N
XLogP4.47
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
2-[[(1S)-2-[7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 162999835
2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid
CID 123677976
(2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 134559685
2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 3307826
3-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3544354
1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
CID 70518138
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2920708
1-nonan-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 175901516
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129280315
cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
CID 161462755
N-[[2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-ethylpentanamide
CID 144829614

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid?
The IUPAC name of 2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid (CID 123273688) is 2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid.
What is the SMILES notation for 2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid?
The canonical SMILES for 2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid is CCCCCCC(CC(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid?
The InChIKey is ONKICKPYMMOFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-2-3-4-5-11-20(28(34)35)17-25(31)29-16-15-19-10-6-7-12-21(19)24(29)18-30-26(32)22-13-8-9-14-23(22)27(30)33/h6-10,12-14,20,24H,2-5,11,15-18H2,1H3,(H,34,35).
What are the key properties of 2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid?
2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid has a molecular weight of 476.57 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]octanoic acid is sourced from PubChem (CID 123273688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).