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

C28H32N2O3 — CID 6566493

IUPAC(3aS,7aS)-2-[2-oxo-2-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
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/t20-,21-,28-/m0/s1
InChIKeyVDGHBABJLAMNGG-CZBREUMFSA-N
MW444.58 g/mol
LogP4.68
Rot. Bonds3

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

(3aS,7aS)-2-[2-oxo-2-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 6566493) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-oxo-2-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-oxo-2-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID6566493
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name(3aS,7aS)-2-[2-oxo-2-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
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/t20-,21-,28-/m0/s1
InChIKeyVDGHBABJLAMNGG-CZBREUMFSA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-oxo-2-[(4S)-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 (3aS,7aS)-2-[2-oxo-2-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 6566493) is (3aS,7aS)-2-[2-oxo-2-[(4S)-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 (3aS,7aS)-2-[2-oxo-2-[(4S)-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 (3aS,7aS)-2-[2-oxo-2-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[2-oxo-2-[(4S)-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-CZBREUMFSA-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/t20-,21-,28-/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-oxo-2-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[2-oxo-2-[(4S)-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 (3aS,7aS)-2-[2-oxo-2-[(4S)-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 6566493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).