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

C21H27NO4 — CID 135091856

IUPAC[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1cc(C(=O)N2C[C@H]3CCC[C@](O)(CC)[C@H]3C2)ccc1OC
InChIInChI=1S/C21H27NO4/c1-4-11-26-19-12-15(8-9-18(19)25-3)20(23)22-13-16-7-6-10-21(24,5-2)17(16)14-22/h1,8-9,12,16-17,24H,5-7,10-11,13-14H2,2-3H3/t16-,17+,21-/m1/s1
InChIKeyZFFUOWZNRIBMLY-LLGFUMIMSA-N
MW357.45 g/mol
LogP2.72
Rot. Bonds5

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

[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone (PubChem CID 135091856) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
PubChem CID135091856
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1cc(C(=O)N2C[C@H]3CCC[C@](O)(CC)[C@H]3C2)ccc1OC
InChIInChI=1S/C21H27NO4/c1-4-11-26-19-12-15(8-9-18(19)25-3)20(23)22-13-16-7-6-10-21(24,5-2)17(16)14-22/h1,8-9,12,16-17,24H,5-7,10-11,13-14H2,2-3H3/t16-,17+,21-/m1/s1
InChIKeyZFFUOWZNRIBMLY-LLGFUMIMSA-N
XLogP2.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)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
[(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
[(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
(3-cyclobutylazetidin-1-yl)-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone
CID 126811108
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone
CID 135095040
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
[(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)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135090676
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone
CID 135118832
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
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492

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]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone?
The IUPAC name of [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone (CID 135091856) is [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)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]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone?
The canonical SMILES for [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone is C#CCOc1cc(C(=O)N2C[C@H]3CCC[C@](O)(CC)[C@H]3C2)ccc1OC.
What is the InChIKey of [(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone?
The InChIKey is ZFFUOWZNRIBMLY-LLGFUMIMSA-N. The full InChI is InChI=1S/C21H27NO4/c1-4-11-26-19-12-15(8-9-18(19)25-3)20(23)22-13-16-7-6-10-21(24,5-2)17(16)14-22/h1,8-9,12,16-17,24H,5-7,10-11,13-14H2,2-3H3/t16-,17+,21-/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]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone?
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone has a molecular weight of 357.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone is sourced from PubChem (CID 135091856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).