2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C28H32N2O3 — CID 2865968

IUPAC2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1(c2ccccc2)CC(C)(C)N(C(=O)CN2C(=O)C3CCCCC3C2=O)c2ccccc21
InChIInChI=1S/C28H32N2O3/c1-27(2)18-28(3,19-11-5-4-6-12-19)22-15-9-10-16-23(22)30(27)24(31)17-29-25(32)20-13-7-8-14-21(20)26(29)33/h4-6,9-12,15-16,20-21H,7-8,13-14,17-18H2,1-3H3
InChIKeyVDGHBABJLAMNGG-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.68
Rot. Bonds3

About 2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2865968) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2865968
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1(c2ccccc2)CC(C)(C)N(C(=O)CN2C(=O)C3CCCCC3C2=O)c2ccccc21
InChIInChI=1S/C28H32N2O3/c1-27(2)18-28(3,19-11-5-4-6-12-19)22-15-9-10-16-23(22)30(27)24(31)17-29-25(32)20-13-7-8-14-21(20)26(29)33/h4-6,9-12,15-16,20-21H,7-8,13-14,17-18H2,1-3H3
InChIKeyVDGHBABJLAMNGG-UHFFFAOYSA-N
XLogP4.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2865968) is 2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1(c2ccccc2)CC(C)(C)N(C(=O)CN2C(=O)C3CCCCC3C2=O)c2ccccc21.
What is the InChIKey of 2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is VDGHBABJLAMNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-27(2)18-28(3,19-11-5-4-6-12-19)22-15-9-10-16-23(22)30(27)24(31)17-29-25(32)20-13-7-8-14-21(20)26(29)33/h4-6,9-12,15-16,20-21H,7-8,13-14,17-18H2,1-3H3.
What are the key properties of 2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 444.58 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2865968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).