(6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate

C17H22NO2- — CID 6571109

IUPAC(6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate
SMILESC[C@H]1CC[C@H]2[C@@H](C1)Nc1c(C(=O)[O-])cccc1C2(C)C
InChIInChI=1S/C17H23NO2/c1-10-7-8-12-14(9-10)18-15-11(16(19)20)5-4-6-13(15)17(12,2)3/h4-6,10,12,14,18H,7-9H2,1-3H3,(H,19,20)/p-1/t10-,12-,14+/m0/s1
InChIKeyAXJHPUBYXHXNHC-VHRBIJSZSA-M
MW272.37 g/mol
LogP2.56
Rot. Bonds1

About (6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate

(6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate (PubChem CID 6571109) has the molecular formula C17H22NO2- and a molecular weight of 272.37 g/mol. Its IUPAC name is (6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate.

Molecular Properties

Compound Name(6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate
PubChem CID6571109
Molecular FormulaC17H22NO2-
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name(6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate
SMILESC[C@H]1CC[C@H]2[C@@H](C1)Nc1c(C(=O)[O-])cccc1C2(C)C
InChIInChI=1S/C17H23NO2/c1-10-7-8-12-14(9-10)18-15-11(16(19)20)5-4-6-13(15)17(12,2)3/h4-6,10,12,14,18H,7-9H2,1-3H3,(H,19,20)/p-1/t10-,12-,14+/m0/s1
InChIKeyAXJHPUBYXHXNHC-VHRBIJSZSA-M
XLogP2.56
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate?
The IUPAC name of (6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate (CID 6571109) is (6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate.
What is the SMILES notation for (6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate?
The canonical SMILES for (6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate is C[C@H]1CC[C@H]2[C@@H](C1)Nc1c(C(=O)[O-])cccc1C2(C)C.
What is the InChIKey of (6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate?
The InChIKey is AXJHPUBYXHXNHC-VHRBIJSZSA-M. The full InChI is InChI=1S/C17H23NO2/c1-10-7-8-12-14(9-10)18-15-11(16(19)20)5-4-6-13(15)17(12,2)3/h4-6,10,12,14,18H,7-9H2,1-3H3,(H,19,20)/p-1/t10-,12-,14+/m0/s1.
What are the key properties of (6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate?
(6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR,10aR)-6,9,9-trimethyl-6,7,8,8a,10,10a-hexahydro-5H-acridine-4-carboxylate is sourced from PubChem (CID 6571109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).