3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol

C26H27ClN2O — CID 154127432

IUPAC3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
SMILESOc1cccc([C@@]23CCN(CC4CC4)C[C@@H]2Cc2cc4cccc(Cl)c4nc2C3)c1
InChIInChI=1S/C26H27ClN2O/c27-23-6-1-3-18-11-19-12-21-16-29(15-17-7-8-17)10-9-26(21,14-24(19)28-25(18)23)20-4-2-5-22(30)13-20/h1-6,11,13,17,21,30H,7-10,12,14-16H2/t21-,26-/m0/s1
InChIKeyZFHVODQLVSHKNQ-LVXARBLLSA-N
MW418.97 g/mol
LogP5.36
Rot. Bonds3

About 3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol

3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol (PubChem CID 154127432) has the molecular formula C26H27ClN2O and a molecular weight of 418.97 g/mol. Its IUPAC name is 3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol.

Molecular Properties

Compound Name3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
PubChem CID154127432
Molecular FormulaC26H27ClN2O
Molecular Weight418.97 g/mol
Exact Mass418.18
IUPAC Name3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
SMILESOc1cccc([C@@]23CCN(CC4CC4)C[C@@H]2Cc2cc4cccc(Cl)c4nc2C3)c1
InChIInChI=1S/C26H27ClN2O/c27-23-6-1-3-18-11-19-12-21-16-29(15-17-7-8-17)10-9-26(21,14-24(19)28-25(18)23)20-4-2-5-22(30)13-20/h1-6,11,13,17,21,30H,7-10,12,14-16H2/t21-,26-/m0/s1
InChIKeyZFHVODQLVSHKNQ-LVXARBLLSA-N
XLogP5.36
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol 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)-7-chloro-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,12-tetrahydro-1H-pyrido[3,4-b]acridin-12a-ol
CID 154133275
(4aR,12aR)-8-chloro-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154133860
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
3-[(4aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;dihydrobromide
CID 146157296
(4aR,12aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154125340
(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol
CID 22818575
3-[(4aR,12aR)-10-bromo-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol
CID 154135762
3-[8-bromo-2-(cyclopropylmethyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
CID 19435183
3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide
CID 173446342
(4aR,12aR)-4a-(3-methoxyphenyl)-2,7-dimethyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridine
CID 154145139
(4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 22818582
3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid
CID 21330537

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
The IUPAC name of 3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol (CID 154127432) is 3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol.
What is the SMILES notation for 3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
The canonical SMILES for 3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol is Oc1cccc([C@@]23CCN(CC4CC4)C[C@@H]2Cc2cc4cccc(Cl)c4nc2C3)c1.
What is the InChIKey of 3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
The InChIKey is ZFHVODQLVSHKNQ-LVXARBLLSA-N. The full InChI is InChI=1S/C26H27ClN2O/c27-23-6-1-3-18-11-19-12-21-16-29(15-17-7-8-17)10-9-26(21,14-24(19)28-25(18)23)20-4-2-5-22(30)13-20/h1-6,11,13,17,21,30H,7-10,12,14-16H2/t21-,26-/m0/s1.
What are the key properties of 3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol?
3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol has a molecular weight of 418.97 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,12aR)-7-chloro-2-(cyclopropylmethyl)-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol is sourced from PubChem (CID 154127432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).