(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine

C25H28N2O — CID 154145139

IUPAC(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
SMILESCOc1cccc([C@@]23CCN(C)C[C@@H]2Cc2cc4cccc(C)c4nc2C3)c1
InChIInChI=1S/C25H28N2O/c1-17-6-4-7-18-12-19-13-21-16-27(2)11-10-25(21,15-23(19)26-24(17)18)20-8-5-9-22(14-20)28-3/h4-9,12,14,21H,10-11,13,15-16H2,1-3H3/t21-,25-/m0/s1
InChIKeyXNRNRQNREFOBOF-OFVILXPXSA-N
MW372.51 g/mol
LogP4.54
Rot. Bonds2

About (4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine

(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine (PubChem CID 154145139) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is (4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine.

Molecular Properties

Compound Name(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
PubChem CID154145139
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
SMILESCOc1cccc([C@@]23CCN(C)C[C@@H]2Cc2cc4cccc(C)c4nc2C3)c1
InChIInChI=1S/C25H28N2O/c1-17-6-4-7-18-12-19-13-21-16-27(2)11-10-25(21,15-23(19)26-24(17)18)20-8-5-9-22(14-20)28-3/h4-9,12,14,21H,10-11,13,15-16H2,1-3H3/t21-,25-/m0/s1
InChIKeyXNRNRQNREFOBOF-OFVILXPXSA-N
XLogP4.54
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(4aR,12aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154125340
3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide
CID 146157296
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154133860
3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
CID 154135762
(4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154180894
(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754617
3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
CID 154127432
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
(4aS)-9-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 54225995

Frequently Asked Questions

What is the IUPAC name of (4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The IUPAC name of (4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine (CID 154145139) is (4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine.
What is the SMILES notation for (4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The canonical SMILES for (4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine is COc1cccc([C@@]23CCN(C)C[C@@H]2Cc2cc4cccc(C)c4nc2C3)c1.
What is the InChIKey of (4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
The InChIKey is XNRNRQNREFOBOF-OFVILXPXSA-N. The full InChI is InChI=1S/C25H28N2O/c1-17-6-4-7-18-12-19-13-21-16-27(2)11-10-25(21,15-23(19)26-24(17)18)20-8-5-9-22(14-20)28-3/h4-9,12,14,21H,10-11,13,15-16H2,1-3H3/t21-,25-/m0/s1.
What are the key properties of (4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine?
(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine has a molecular weight of 372.51 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine is sourced from PubChem (CID 154145139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).