5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione

C27H30N2O6 — CID 42281055

IUPAC5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1cc(OC)c(C2=CCN(C(=O)CCCN3C(=O)c4ccc(C)cc4C3=O)CC2)c(OC)c1
InChIInChI=1S/C27H30N2O6/c1-17-7-8-20-21(14-17)27(32)29(26(20)31)11-5-6-24(30)28-12-9-18(10-13-28)25-22(34-3)15-19(33-2)16-23(25)35-4/h7-9,14-16H,5-6,10-13H2,1-4H3
InChIKeyBZHLTXTXXSZNJP-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.71
Rot. Bonds8

About 5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione

5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 42281055) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione
PubChem CID42281055
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1cc(OC)c(C2=CCN(C(=O)CCCN3C(=O)c4ccc(C)cc4C3=O)CC2)c(OC)c1
InChIInChI=1S/C27H30N2O6/c1-17-7-8-20-21(14-17)27(32)29(26(20)31)11-5-6-24(30)28-12-9-18(10-13-28)25-22(34-3)15-19(33-2)16-23(25)35-4/h7-9,14-16H,5-6,10-13H2,1-4H3
InChIKeyBZHLTXTXXSZNJP-UHFFFAOYSA-N
XLogP3.71
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 27896241
(2R)-2-(4-methylphenoxy)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 42280733
5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106
(2-methoxyphenyl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 33264904
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 46421317
5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 134061254
3,5-dimethyl-N-[2-oxo-2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide
CID 42281123
(2,6-dimethylquinolin-3-yl)-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24572845
5,5-diethyl-3-[2-oxo-2-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]imidazolidine-2,4-dione
CID 46421297
2-methyl-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 17451041
2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 55901271
N-[(3,5-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55577207

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 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) is 5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione is COc1cc(OC)c(C2=CCN(C(=O)CCCN3C(=O)c4ccc(C)cc4C3=O)CC2)c(OC)c1.
What is the InChIKey of 5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is BZHLTXTXXSZNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-17-7-8-20-21(14-17)27(32)29(26(20)31)11-5-6-24(30)28-12-9-18(10-13-28)25-22(34-3)15-19(33-2)16-23(25)35-4/h7-9,14-16H,5-6,10-13H2,1-4H3.
What are the key properties of 5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione?
5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 478.55 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-oxo-4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 42281055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).