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

C29H34N2O3 — CID 6581820

IUPAC(3aS,7aS)-2-[2-oxo-2-[(4R)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc2c(c1)N(C(=O)CN1C(=O)[C@H]3CCCC[C@@H]3C1=O)C(C)(C)C[C@]2(C)c1ccccc1
InChIInChI=1S/C29H34N2O3/c1-19-14-15-23-24(16-19)31(28(2,3)18-29(23,4)20-10-6-5-7-11-20)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/t21-,22-,29+/m0/s1
InChIKeyQCZNLDCFSXXLLP-IHMCZWCLSA-N
MW458.60 g/mol
LogP4.99
Rot. Bonds3

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

(3aS,7aS)-2-[2-oxo-2-[(4R)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 6581820) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-oxo-2-[(4R)-2,2,4,7-tetramethyl-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-[(4R)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID6581820
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(3aS,7aS)-2-[2-oxo-2-[(4R)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc2c(c1)N(C(=O)CN1C(=O)[C@H]3CCCC[C@@H]3C1=O)C(C)(C)C[C@]2(C)c1ccccc1
InChIInChI=1S/C29H34N2O3/c1-19-14-15-23-24(16-19)31(28(2,3)18-29(23,4)20-10-6-5-7-11-20)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/t21-,22-,29+/m0/s1
InChIKeyQCZNLDCFSXXLLP-IHMCZWCLSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-oxo-2-[(4R)-2,2,4,7-tetramethyl-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-[(4R)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 6581820) is (3aS,7aS)-2-[2-oxo-2-[(4R)-2,2,4,7-tetramethyl-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-[(4R)-2,2,4,7-tetramethyl-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-[(4R)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc2c(c1)N(C(=O)CN1C(=O)[C@H]3CCCC[C@@H]3C1=O)C(C)(C)C[C@]2(C)c1ccccc1.
What is the InChIKey of (3aS,7aS)-2-[2-oxo-2-[(4R)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QCZNLDCFSXXLLP-IHMCZWCLSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-19-14-15-23-24(16-19)31(28(2,3)18-29(23,4)20-10-6-5-7-11-20)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/t21-,22-,29+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-oxo-2-[(4R)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[2-oxo-2-[(4R)-2,2,4,7-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 (3aS,7aS)-2-[2-oxo-2-[(4R)-2,2,4,7-tetramethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 6581820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).