3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione

C22H27NO3 — CID 659481

IUPAC3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1
InChIInChI=1S/C22H27NO3/c1-12-6-7-17(26-12)20-18-13(8-21(2,3)10-15(18)24)23-14-9-22(4,5)11-16(25)19(14)20/h6-7,20,23H,8-11H2,1-5H3
InChIKeyKHBVCBKZENBHCZ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.56
Rot. Bonds1

About 3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione

3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 659481) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
PubChem CID659481
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1
InChIInChI=1S/C22H27NO3/c1-12-6-7-17(26-12)20-18-13(8-21(2,3)10-15(18)24)23-14-9-22(4,5)11-16(25)19(14)20/h6-7,20,23H,8-11H2,1-5H3
InChIKeyKHBVCBKZENBHCZ-UHFFFAOYSA-N
XLogP4.56
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 659481) is 3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1.
What is the InChIKey of 3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The InChIKey is KHBVCBKZENBHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-12-6-7-17(26-12)20-18-13(8-21(2,3)10-15(18)24)23-14-9-22(4,5)11-16(25)19(14)20/h6-7,20,23H,8-11H2,1-5H3.
What are the key properties of 3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 353.46 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-(5-methylfuran-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 659481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).