(3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C35H37ClN2O3 — CID 11946955

IUPAC(3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C35H37ClN2O3/c1-34(2)22-35(3,24-17-19-25(36)20-18-24)28-15-9-10-16-29(28)38(34)33(41)30(21-23-11-5-4-6-12-23)37-31(39)26-13-7-8-14-27(26)32(37)40/h4-6,9-12,15-20,26-27,30H,7-8,13-14,21-22H2,1-3H3/t26-,27+,30-,35+/m0/s1
InChIKeyQXPZFQNCJITZFC-LUIOGSOVSA-N
MW569.15 g/mol
LogP6.95
Rot. Bonds5

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

(3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11946955) has the molecular formula C35H37ClN2O3 and a molecular weight of 569.15 g/mol. Its IUPAC name is (3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11946955
Molecular FormulaC35H37ClN2O3
Molecular Weight569.15 g/mol
Exact Mass568.25
IUPAC Name(3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C35H37ClN2O3/c1-34(2)22-35(3,24-17-19-25(36)20-18-24)28-15-9-10-16-29(28)38(34)33(41)30(21-23-11-5-4-6-12-23)37-31(39)26-13-7-8-14-27(26)32(37)40/h4-6,9-12,15-20,26-27,30H,7-8,13-14,21-22H2,1-3H3/t26-,27+,30-,35+/m0/s1
InChIKeyQXPZFQNCJITZFC-LUIOGSOVSA-N
XLogP6.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.15
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-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 (3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11946955) is (3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QXPZFQNCJITZFC-LUIOGSOVSA-N. The full InChI is InChI=1S/C35H37ClN2O3/c1-34(2)22-35(3,24-17-19-25(36)20-18-24)28-15-9-10-16-29(28)38(34)33(41)30(21-23-11-5-4-6-12-23)37-31(39)26-13-7-8-14-27(26)32(37)40/h4-6,9-12,15-20,26-27,30H,7-8,13-14,21-22H2,1-3H3/t26-,27+,30-,35+/m0/s1.
What are the key properties of (3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 569.15 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(2S)-1-[(4R)-4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11946955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).