(2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C22H26N2O4 — CID 7046617

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc21
InChIInChI=1S/C22H26N2O4/c1-13-11-22(2,3)23-18-9-8-14(10-17(13)18)28-19(25)12-24-20(26)15-6-4-5-7-16(15)21(24)27/h8-11,15-16,23H,4-7,12H2,1-3H3/t15-,16+
InChIKeyGSZSALXXHPXCHN-IYBDPMFKSA-N
MW382.46 g/mol
LogP3.37
Rot. Bonds3

About (2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

(2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 7046617) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID7046617
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc21
InChIInChI=1S/C22H26N2O4/c1-13-11-22(2,3)23-18-9-8-14(10-17(13)18)28-19(25)12-24-20(26)15-6-4-5-7-16(15)21(24)27/h8-11,15-16,23H,4-7,12H2,1-3H3/t15-,16+
InChIKeyGSZSALXXHPXCHN-IYBDPMFKSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 7046617) is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is GSZSALXXHPXCHN-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-13-11-22(2,3)23-18-9-8-14(10-17(13)18)28-19(25)12-24-20(26)15-6-4-5-7-16(15)21(24)27/h8-11,15-16,23H,4-7,12H2,1-3H3/t15-,16+.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 382.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 7046617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).