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

C29H34N2O3 — CID 98342087

IUPAC(3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H](C(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C29H34N2O3/c1-19(30-26(33)21-14-8-9-15-22(21)27(30)34)25(32)31-24-17-11-10-16-23(24)29(4,18-28(31,2)3)20-12-6-5-7-13-20/h5-7,10-13,16-17,19,21-22H,8-9,14-15,18H2,1-4H3/t19-,21-,22-,29-/m0/s1
InChIKeyHYBFQIXAQRMZGS-GKHSXJPSSA-N
MW458.60 g/mol
LogP5.07
Rot. Bonds3

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

(3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98342087) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98342087
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H](C(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C29H34N2O3/c1-19(30-26(33)21-14-8-9-15-22(21)27(30)34)25(32)31-24-17-11-10-16-23(24)29(4,18-28(31,2)3)20-12-6-5-7-13-20/h5-7,10-13,16-17,19,21-22H,8-9,14-15,18H2,1-4H3/t19-,21-,22-,29-/m0/s1
InChIKeyHYBFQIXAQRMZGS-GKHSXJPSSA-N
XLogP5.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-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 (3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98342087) is (3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@@H](C(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HYBFQIXAQRMZGS-GKHSXJPSSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-19(30-26(33)21-14-8-9-15-22(21)27(30)34)25(32)31-24-17-11-10-16-23(24)29(4,18-28(31,2)3)20-12-6-5-7-13-20/h5-7,10-13,16-17,19,21-22H,8-9,14-15,18H2,1-4H3/t19-,21-,22-,29-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 458.60 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2S)-1-oxo-1-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]propan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98342087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).