3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol

C23H24N2O — CID 6604777

IUPAC3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
SMILESCN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1
InChIInChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23-/m0/s1
InChIKeyLEPBHAAYNPPRRA-CVDCTZTESA-N
MW344.46 g/mol
LogP3.93
Rot. Bonds1

About 3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol

3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol (PubChem CID 6604777) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol.

Molecular Properties

Compound Name3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
PubChem CID6604777
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
SMILESCN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1
InChIInChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23-/m0/s1
InChIKeyLEPBHAAYNPPRRA-CVDCTZTESA-N
XLogP3.93
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
The IUPAC name of 3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol (CID 6604777) is 3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol.
What is the SMILES notation for 3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
The canonical SMILES for 3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol is CN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1.
What is the InChIKey of 3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
The InChIKey is LEPBHAAYNPPRRA-CVDCTZTESA-N. The full InChI is InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23-/m0/s1.
What are the key properties of 3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol has a molecular weight of 344.46 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol is sourced from PubChem (CID 6604777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).