(4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol

C24H25ClN2O2 — CID 154180894

IUPAC(4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
SMILESCOc1cccc([C@@]23CCN(C)C[C@@]2(O)Cc2cc4cccc(Cl)c4nc2C3)c1
InChIInChI=1S/C24H25ClN2O2/c1-27-10-9-23(18-6-4-7-19(12-18)29-2)14-21-17(13-24(23,28)15-27)11-16-5-3-8-20(25)22(16)26-21/h3-8,11-12,28H,9-10,13-15H2,1-2H3/t23-,24-/m0/s1
InChIKeySIDUUOLSRDRSDN-ZEQRLZLVSA-N
MW408.93 g/mol
LogP4.00
Rot. Bonds2

About (4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol

(4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol (PubChem CID 154180894) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol.

Molecular Properties

Compound Name(4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
PubChem CID154180894
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Name(4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
SMILESCOc1cccc([C@@]23CCN(C)C[C@@]2(O)Cc2cc4cccc(Cl)c4nc2C3)c1
InChIInChI=1S/C24H25ClN2O2/c1-27-10-9-23(18-6-4-7-19(12-18)29-2)14-21-17(13-24(23,28)15-27)11-16-5-3-8-20(25)22(16)26-21/h3-8,11-12,28H,9-10,13-15H2,1-2H3/t23-,24-/m0/s1
InChIKeySIDUUOLSRDRSDN-ZEQRLZLVSA-N
XLogP4.00
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,12aR)-4a-(3-hydroxyphenyl)-7-methoxy-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154126524
(4aS,12aR)-4a-(3-hydroxyphenyl)-2,7-dimethyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154125888
(4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154196727
(4aS,12aR)-7-chloro-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154133275
1-[4-(3-methoxyphenyl)-1-methylpiperidin-4-yl]cyclooctan-1-ol
CID 13363428
(4aS,12aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,12-hexahydropyrido[3,4-b]acridin-12a-ol
CID 154131456
(4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154139101
(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154145139
(4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693336
N-[(6S)-8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70336513
8a-hydroxy-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-3,4,5,8-tetrahydro-1H-isoquinoline-6,7-dione
CID 19435415
(3R)-3-(3-methoxyphenyl)-1,3-dimethylpiperidine
CID 129404218

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The IUPAC name of (4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol (CID 154180894) is (4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol.
What is the SMILES notation for (4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The canonical SMILES for (4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol is COc1cccc([C@@]23CCN(C)C[C@@]2(O)Cc2cc4cccc(Cl)c4nc2C3)c1.
What is the InChIKey of (4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The InChIKey is SIDUUOLSRDRSDN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c1-27-10-9-23(18-6-4-7-19(12-18)29-2)14-21-17(13-24(23,28)15-27)11-16-5-3-8-20(25)22(16)26-21/h3-8,11-12,28H,9-10,13-15H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of (4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
(4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol has a molecular weight of 408.93 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-7-chloro-4a-(3-methoxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol is sourced from PubChem (CID 154180894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).