(4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol

C23H23ClN2O2 — CID 154196727

IUPAC(4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
SMILESCN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccc(Cl)cc4cc3C[C@]2(O)C1
InChIInChI=1S/C23H23ClN2O2/c1-26-8-7-22(17-3-2-4-19(27)11-17)13-21-16(12-23(22,28)14-26)9-15-10-18(24)5-6-20(15)25-21/h2-6,9-11,27-28H,7-8,12-14H2,1H3/t22-,23-/m0/s1
InChIKeyXRJWLUVYAJPDPU-GOTSBHOMSA-N
MW394.90 g/mol
LogP3.70
Rot. Bonds1

About (4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol

(4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol (PubChem CID 154196727) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is (4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol.

Molecular Properties

Compound Name(4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
PubChem CID154196727
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name(4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
SMILESCN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccc(Cl)cc4cc3C[C@]2(O)C1
InChIInChI=1S/C23H23ClN2O2/c1-26-8-7-22(17-3-2-4-19(27)11-17)13-21-16(12-23(22,28)14-26)9-15-10-18(24)5-6-20(15)25-21/h2-6,9-11,27-28H,7-8,12-14H2,1H3/t22-,23-/m0/s1
InChIKeyXRJWLUVYAJPDPU-GOTSBHOMSA-N
XLogP3.70
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-4a-(3-hydroxyphenyl)-7-methoxy-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154126524
(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,12aR)-7-chloro-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154133275
(4aS,12aR)-10-bromo-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154139261
(4aS,12aR)-9-bromo-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154139101
8-fluoro-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435156
(4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692968
3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide
CID 146157296
N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70338252
(4aS,11aR)-4a-(3-hydroxyphenyl)-2-methyl-9-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693121
(4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692791

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The IUPAC name of (4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol (CID 154196727) is (4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol.
What is the SMILES notation for (4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The canonical SMILES for (4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol is CN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccc(Cl)cc4cc3C[C@]2(O)C1.
What is the InChIKey of (4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
The InChIKey is XRJWLUVYAJPDPU-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-26-8-7-22(17-3-2-4-19(27)11-17)13-21-16(12-23(22,28)14-26)9-15-10-18(24)5-6-20(15)25-21/h2-6,9-11,27-28H,7-8,12-14H2,1H3/t22-,23-/m0/s1.
What are the key properties of (4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol?
(4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol has a molecular weight of 394.90 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-9-chloro-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol is sourced from PubChem (CID 154196727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).