[(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

C25H36N2O5 — CID 135101894

IUPAC[(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
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)C3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)C[C@@H]21
InChIInChI=1S/C25H36N2O5/c1-4-25(30)9-5-6-18-15-27(16-22(18)25)23(28)17-7-10-26(11-8-17)24(29)19-12-20(31-2)14-21(13-19)32-3/h12-14,17-18,22,30H,4-11,15-16H2,1-3H3/t18-,22+,25-/m1/s1
InChIKeyGIAJBQWYQWNPRM-WSUBETFTSA-N
MW444.57 g/mol
LogP2.96
Rot. Bonds5

About [(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

[(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 (PubChem CID 135101894) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135101894
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name[(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
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)C3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)C[C@@H]21
InChIInChI=1S/C25H36N2O5/c1-4-25(30)9-5-6-18-15-27(16-22(18)25)23(28)17-7-10-26(11-8-17)24(29)19-12-20(31-2)14-21(13-19)32-3/h12-14,17-18,22,30H,4-11,15-16H2,1-3H3/t18-,22+,25-/m1/s1
InChIKeyGIAJBQWYQWNPRM-WSUBETFTSA-N
XLogP2.96
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 138387047
[(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
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 135088598
[(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
[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 55886208
[1-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42693463
[(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
[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55719269
N-cyclopropyl-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 113002527
1-(3,5-dimethoxybenzoyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119507447
[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 52612498

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]-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]methanone?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@]1(O)CCC[C@@H]2CN(C(=O)C3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)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]-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]methanone?
The InChIKey is GIAJBQWYQWNPRM-WSUBETFTSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-4-25(30)9-5-6-18-15-27(16-22(18)25)23(28)17-7-10-26(11-8-17)24(29)19-12-20(31-2)14-21(13-19)32-3/h12-14,17-18,22,30H,4-11,15-16H2,1-3H3/t18-,22+,25-/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]-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]methanone?
[(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 has a molecular weight of 444.57 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 135101894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).