[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate

C17H22ClNO2 — CID 90679033

IUPAC[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate
SMILESCN1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@@H]2C1
InChIInChI=1S/C17H22ClNO2/c1-19-10-9-12-3-2-4-16(15(12)11-19)21-17(20)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3/t12-,15-,16-/m1/s1
InChIKeyBMEIDCBHFLHKTO-DAXOMENPSA-N
MW307.82 g/mol
LogP3.62
Rot. Bonds2

About [(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate

[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate (PubChem CID 90679033) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is [(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate
PubChem CID90679033
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate
SMILESCN1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@@H]2C1
InChIInChI=1S/C17H22ClNO2/c1-19-10-9-12-3-2-4-16(15(12)11-19)21-17(20)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3/t12-,15-,16-/m1/s1
InChIKeyBMEIDCBHFLHKTO-DAXOMENPSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate with MolForge

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Related Compounds

Bisaramil
CID 3033742
AC-7954
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1-(2,6-Dimethylpiperidin-1-yl)propan-2-yl 4-chlorobenzoate
CID 4400694
1-(Piperidin-1-YL)propan-2-YL 4-chlorobenzoate hydrochloride
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(+/-)-AC 7954 Hydrochloride
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4-[4-(Benzhydryloxy)piperidino]butyl-4-chlorobenzoate
CID 10277339
[1-(4-Chlorophenyl)-3-(dimethylamino)propyl] 4-phenylbenzoate
CID 11524788
[1-(4-Chlorophenyl)-3-(dimethylamino)propyl] 2,4,5-trimethylbenzoate
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4-(4-Acetoxy-4-(4-chlorophenyl)-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone
CID 23364995
(1-Methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride
CID 2942288

Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate?
The IUPAC name of [(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate (CID 90679033) is [(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate.
What is the SMILES notation for [(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate?
The canonical SMILES for [(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate is CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@@H]2C1.
What is the InChIKey of [(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate?
The InChIKey is BMEIDCBHFLHKTO-DAXOMENPSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-19-10-9-12-3-2-4-16(15(12)11-19)21-17(20)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3/t12-,15-,16-/m1/s1.
What are the key properties of [(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate?
[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate has a molecular weight of 307.82 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate is sourced from PubChem (CID 90679033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).