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

C29H34N2O3 — CID 2866010

IUPAC2-[2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C29H34N2O3/c1-19-14-15-24-23(16-19)29(4,20-10-6-5-7-11-20)18-28(2,3)31(24)25(32)17-30-26(33)21-12-8-9-13-22(21)27(30)34/h5-7,10-11,14-16,21-22H,8-9,12-13,17-18H2,1-4H3
InChIKeyMAKFQGKYCITQLO-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.99
Rot. Bonds3

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

2-[2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2866010) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2866010
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name2-[2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C29H34N2O3/c1-19-14-15-24-23(16-19)29(4,20-10-6-5-7-11-20)18-28(2,3)31(24)25(32)17-30-26(33)21-12-8-9-13-22(21)27(30)34/h5-7,10-11,14-16,21-22H,8-9,12-13,17-18H2,1-4H3
InChIKeyMAKFQGKYCITQLO-UHFFFAOYSA-N
XLogP4.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.99
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-(2,2,4,6-tetramethyl-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-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2866010) is 2-[2-oxo-2-(2,2,4,6-tetramethyl-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-(2,2,4,6-tetramethyl-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-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-[2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is MAKFQGKYCITQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-19-14-15-24-23(16-19)29(4,20-10-6-5-7-11-20)18-28(2,3)31(24)25(32)17-30-26(33)21-12-8-9-13-22(21)27(30)34/h5-7,10-11,14-16,21-22H,8-9,12-13,17-18H2,1-4H3.
What are the key properties of 2-[2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 458.60 g/mol, XLogP of 4.99, 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-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2866010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).