(4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine

C24H25BrN2O — CID 154145768

IUPAC(4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
SMILESCOc1cccc([C@@]23CCN(C)C[C@@H]2Cc2cc4ccc(Br)cc4nc2C3)c1
InChIInChI=1S/C24H25BrN2O/c1-27-9-8-24(18-4-3-5-21(12-18)28-2)14-23-17(11-19(24)15-27)10-16-6-7-20(25)13-22(16)26-23/h3-7,10,12-13,19H,8-9,11,14-15H2,1-2H3/t19-,24-/m0/s1
InChIKeyTVKCIXMTSDMTHZ-CYFREDJKSA-N
MW437.38 g/mol
LogP4.99
Rot. Bonds2

About (4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine

(4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine (PubChem CID 154145768) has the molecular formula C24H25BrN2O and a molecular weight of 437.38 g/mol. Its IUPAC name is (4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine.

Molecular Properties

Compound Name(4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
PubChem CID154145768
Molecular FormulaC24H25BrN2O
Molecular Weight437.38 g/mol
Exact Mass436.12
IUPAC Name(4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
SMILESCOc1cccc([C@@]23CCN(C)C[C@@H]2Cc2cc4ccc(Br)cc4nc2C3)c1
InChIInChI=1S/C24H25BrN2O/c1-27-9-8-24(18-4-3-5-21(12-18)28-2)14-23-17(11-19(24)15-27)10-16-6-7-20(25)13-22(16)26-23/h3-7,10,12-13,19H,8-9,11,14-15H2,1-2H3/t19-,24-/m0/s1
InChIKeyTVKCIXMTSDMTHZ-CYFREDJKSA-N
XLogP4.99
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154145139
(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154133860
3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide
CID 146157296
(4aS,12aR)-4a-(3-methoxyphenyl)-2,11-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 12074029
3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
CID 154135762
(4aR,12aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154125340
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754617
(4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154139101
(4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 54225995
(4aS)-4a-(3-methoxyphenyl)-2-methyl-8-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57045310
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide
CID 70336013

Frequently Asked Questions

What is the IUPAC name of (4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The IUPAC name of (4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine (CID 154145768) is (4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine.
What is the SMILES notation for (4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The canonical SMILES for (4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine is COc1cccc([C@@]23CCN(C)C[C@@H]2Cc2cc4ccc(Br)cc4nc2C3)c1.
What is the InChIKey of (4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The InChIKey is TVKCIXMTSDMTHZ-CYFREDJKSA-N. The full InChI is InChI=1S/C24H25BrN2O/c1-27-9-8-24(18-4-3-5-21(12-18)28-2)14-23-17(11-19(24)15-27)10-16-6-7-20(25)13-22(16)26-23/h3-7,10,12-13,19H,8-9,11,14-15H2,1-2H3/t19-,24-/m0/s1.
What are the key properties of (4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
(4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine has a molecular weight of 437.38 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12aR)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine is sourced from PubChem (CID 154145768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).