1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone

C18H25NO — CID 794004

IUPAC1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(C)(C)[C@H]2CC[C@@H](C)C[C@H]21
InChIInChI=1S/C18H25NO/c1-12-9-10-15-17(11-12)19(13(2)20)16-8-6-5-7-14(16)18(15,3)4/h5-8,12,15,17H,9-11H2,1-4H3/t12-,15+,17-/m1/s1
InChIKeyBNLNIDMXFUKQJC-ISTRZQFTSA-N
MW271.40 g/mol
LogP4.14
Rot. Bonds

About 1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone

1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone (PubChem CID 794004) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone
PubChem CID794004
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(C)(C)[C@H]2CC[C@@H](C)C[C@H]21
InChIInChI=1S/C18H25NO/c1-12-9-10-15-17(11-12)19(13(2)20)16-8-6-5-7-14(16)18(15,3)4/h5-8,12,15,17H,9-11H2,1-4H3/t12-,15+,17-/m1/s1
InChIKeyBNLNIDMXFUKQJC-ISTRZQFTSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone?
The IUPAC name of 1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone (CID 794004) is 1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone.
What is the SMILES notation for 1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone?
The canonical SMILES for 1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone is CC(=O)N1c2ccccc2C(C)(C)[C@H]2CC[C@@H](C)C[C@H]21.
What is the InChIKey of 1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone?
The InChIKey is BNLNIDMXFUKQJC-ISTRZQFTSA-N. The full InChI is InChI=1S/C18H25NO/c1-12-9-10-15-17(11-12)19(13(2)20)16-8-6-5-7-14(16)18(15,3)4/h5-8,12,15,17H,9-11H2,1-4H3/t12-,15+,17-/m1/s1.
What are the key properties of 1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone?
1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone has a molecular weight of 271.40 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone is sourced from PubChem (CID 794004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).