[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone

C18H24ClNO3 — CID 135111944

IUPAC[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cc(Cl)cc(OC)c3)C[C@@H]21
InChIInChI=1S/C18H24ClNO3/c1-3-18(22)6-4-5-12-10-20(11-16(12)18)17(21)13-7-14(19)9-15(8-13)23-2/h7-9,12,16,22H,3-6,10-11H2,1-2H3/t12-,16+,18-/m1/s1
InChIKeyCUFNCGDJRVPNLM-PZPSRYQVSA-N
MW337.85 g/mol
LogP3.36
Rot. Bonds3

About [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone

[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone (PubChem CID 135111944) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone
PubChem CID135111944
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cc(Cl)cc(OC)c3)C[C@@H]21
InChIInChI=1S/C18H24ClNO3/c1-3-18(22)6-4-5-12-10-20(11-16(12)18)17(21)13-7-14(19)9-15(8-13)23-2/h7-9,12,16,22H,3-6,10-11H2,1-2H3/t12-,16+,18-/m1/s1
InChIKeyCUFNCGDJRVPNLM-PZPSRYQVSA-N
XLogP3.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]methanone
CID 135101894
(3-amino-4-cyclopropylpyrrolidin-1-yl)-(3-chloro-5-methoxyphenyl)methanone
CID 156604167
(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135108794
N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide
CID 135097797
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 162627762
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 162633173
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 162635920
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone
CID 103827020
(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135090676
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
CID 135090763
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 171707843
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one
CID 171145733

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone?
The IUPAC name of [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone (CID 135111944) is [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone.
What is the SMILES notation for [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone?
The canonical SMILES for [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone is CC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cc(Cl)cc(OC)c3)C[C@@H]21.
What is the InChIKey of [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone?
The InChIKey is CUFNCGDJRVPNLM-PZPSRYQVSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-3-18(22)6-4-5-12-10-20(11-16(12)18)17(21)13-7-14(19)9-15(8-13)23-2/h7-9,12,16,22H,3-6,10-11H2,1-2H3/t12-,16+,18-/m1/s1.
What are the key properties of [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone?
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone has a molecular weight of 337.85 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone is sourced from PubChem (CID 135111944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).