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

C23H26Br2N2O — CID 146157296

IUPAC3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide
SMILESBr.Br.CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3CC2C1
InChIInChI=1S/C23H24N2O.2BrH/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;2*1H/t19?,23-;;/m1../s1
InChIKeyGWXFBFMLKRAWEU-IWSXYGJGSA-N
MW506.28 g/mol
LogP5.08
Rot. Bonds1

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

3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide (PubChem CID 146157296) has the molecular formula C23H26Br2N2O and a molecular weight of 506.28 g/mol. Its IUPAC name is 3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide.

Molecular Properties

Compound Name3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide
PubChem CID146157296
Molecular FormulaC23H26Br2N2O
Molecular Weight506.28 g/mol
Exact Mass504.04
IUPAC Name3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide
SMILESBr.Br.CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3CC2C1
InChIInChI=1S/C23H24N2O.2BrH/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;2*1H/t19?,23-;;/m1../s1
InChIKeyGWXFBFMLKRAWEU-IWSXYGJGSA-N
XLogP5.08
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.28
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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)-8-bromo-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154145768
(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154145139
3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
CID 154127432
(4aS,12aR)-4a-(3-methoxyphenyl)-2,11-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 12074029
(1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol
CID 57399446
3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
CID 161284535
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154133860
(4aR,12aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154125340
(4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154196727
[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

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide?
The IUPAC name of 3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide (CID 146157296) is 3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide.
What is the SMILES notation for 3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide?
The canonical SMILES for 3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide is Br.Br.CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3CC2C1.
What is the InChIKey of 3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide?
The InChIKey is GWXFBFMLKRAWEU-IWSXYGJGSA-N. The full InChI is InChI=1S/C23H24N2O.2BrH/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;2*1H/t19?,23-;;/m1../s1.
What are the key properties of 3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide?
3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide has a molecular weight of 506.28 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide is sourced from PubChem (CID 146157296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).