2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione

C24H26N2O5 — CID 27896241

IUPAC2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCN1C(=O)c3ccc(C)cc3C1=O)CC2
InChIInChI=1S/C24H26N2O5/c1-15-6-7-18-19(11-15)24(29)26(23(18)28)9-4-5-22(27)25-10-8-16-12-20(30-2)21(31-3)13-17(16)14-25/h6-7,11-13H,4-5,8-10,14H2,1-3H3
InChIKeySGMATHKAZQGKFK-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.97
Rot. Bonds6

About 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione

2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione (PubChem CID 27896241) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione
PubChem CID27896241
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCN1C(=O)c3ccc(C)cc3C1=O)CC2
InChIInChI=1S/C24H26N2O5/c1-15-6-7-18-19(11-15)24(29)26(23(18)28)9-4-5-22(27)25-10-8-16-12-20(30-2)21(31-3)13-17(16)14-25/h6-7,11-13H,4-5,8-10,14H2,1-3H3
InChIKeySGMATHKAZQGKFK-UHFFFAOYSA-N
XLogP2.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione with MolForge

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Related Compounds

5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione
CID 42281055
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 134061254
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 38209106
2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 55901271
N-(3,4-dimethoxyphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27537877
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229593
N-[(3,4-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51192224
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione (CID 27896241) is 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione is COc1cc2c(cc1OC)CN(C(=O)CCCN1C(=O)c3ccc(C)cc3C1=O)CC2.
What is the InChIKey of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione?
The InChIKey is SGMATHKAZQGKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15-6-7-18-19(11-15)24(29)26(23(18)28)9-4-5-22(27)25-10-8-16-12-20(30-2)21(31-3)13-17(16)14-25/h6-7,11-13H,4-5,8-10,14H2,1-3H3.
What are the key properties of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione?
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione has a molecular weight of 422.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 27896241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).