3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol

C23H23BrN2O — CID 154135762

IUPAC3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
SMILESCN1CC[C@@]2(c3cccc(O)c3)Cc3nc4cccc(Br)c4cc3C[C@H]2C1
InChIInChI=1S/C23H23BrN2O/c1-26-9-8-23(16-4-2-5-18(27)12-16)13-22-15(10-17(23)14-26)11-19-20(24)6-3-7-21(19)25-22/h2-7,11-12,17,27H,8-10,13-14H2,1H3/t17-,23-/m0/s1
InChIKeyWGYCZWSNWFUSNL-SBUREZEXSA-N
MW423.35 g/mol
LogP4.69
Rot. Bonds1

About 3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol

3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol (PubChem CID 154135762) has the molecular formula C23H23BrN2O and a molecular weight of 423.35 g/mol. Its IUPAC name is 3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol.

Molecular Properties

Compound Name3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
PubChem CID154135762
Molecular FormulaC23H23BrN2O
Molecular Weight423.35 g/mol
Exact Mass422.10
IUPAC Name3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
SMILESCN1CC[C@@]2(c3cccc(O)c3)Cc3nc4cccc(Br)c4cc3C[C@H]2C1
InChIInChI=1S/C23H23BrN2O/c1-26-9-8-23(16-4-2-5-18(27)12-16)13-22-15(10-17(23)14-26)11-19-20(24)6-3-7-21(19)25-22/h2-7,11-12,17,27H,8-10,13-14H2,1H3/t17-,23-/m0/s1
InChIKeyWGYCZWSNWFUSNL-SBUREZEXSA-N
XLogP4.69
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide
CID 146157296
(4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154145768
(4aS,12aR)-4a-(3-methoxyphenyl)-2,11-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 12074029
(4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154139261
(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154145139
(4aR,12aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154125340
3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
CID 154127432
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
[8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 18936203
3-[(4aR)-2-benzyl-7-bromo-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
CID 22846948
(4aR,8aS)-N,N-diethyl-8a-(3-hydroxyphenyl)-3,6-dimethyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 11795010
3-[8-bromo-2-(cyclopropylmethyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
CID 19435183

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
The IUPAC name of 3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol (CID 154135762) is 3-[(4aR,12aR)-10-bromo-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)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
The canonical SMILES for 3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol is CN1CC[C@@]2(c3cccc(O)c3)Cc3nc4cccc(Br)c4cc3C[C@H]2C1.
What is the InChIKey of 3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
The InChIKey is WGYCZWSNWFUSNL-SBUREZEXSA-N. The full InChI is InChI=1S/C23H23BrN2O/c1-26-9-8-23(16-4-2-5-18(27)12-16)13-22-15(10-17(23)14-26)11-19-20(24)6-3-7-21(19)25-22/h2-7,11-12,17,27H,8-10,13-14H2,1H3/t17-,23-/m0/s1.
What are the key properties of 3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol has a molecular weight of 423.35 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol is sourced from PubChem (CID 154135762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).