[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone

C21H24N2O4 — CID 56720361

IUPAC[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
SMILESCOc1ccc(OCc2nc(C(=O)N3C[C@H]4CC=C(C)C[C@H]4C3)co2)cc1
InChIInChI=1S/C21H24N2O4/c1-14-3-4-15-10-23(11-16(15)9-14)21(24)19-12-27-20(22-19)13-26-18-7-5-17(25-2)6-8-18/h3,5-8,12,15-16H,4,9-11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyWEEXEZITYCRGRJ-CVEARBPZSA-N
MW368.43 g/mol
LogP3.69
Rot. Bonds5

About [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone (PubChem CID 56720361) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
PubChem CID56720361
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
SMILESCOc1ccc(OCc2nc(C(=O)N3C[C@H]4CC=C(C)C[C@H]4C3)co2)cc1
InChIInChI=1S/C21H24N2O4/c1-14-3-4-15-10-23(11-16(15)9-14)21(24)19-12-27-20(22-19)13-26-18-7-5-17(25-2)6-8-18/h3,5-8,12,15-16H,4,9-11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyWEEXEZITYCRGRJ-CVEARBPZSA-N
XLogP3.69
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone with MolForge

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Related Compounds

[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 56713621
(9aS)-2-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95201666
[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]methanone
CID 95194020
[(2R)-2-ethyl-2,5-dihydropyrrol-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 95228505
[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 25446692
[(3R)-3-ethylpiperazin-1-yl]-[2-[(7-methoxynaphthalen-2-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
CID 95217264
(2-ethylpiperidin-1-yl)-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 45169442
[2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45229409
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 56865135
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 56707470
2-[(4-methoxyphenoxy)methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42526219
N-(cyclopropylmethyl)-2-[(7-methoxynaphthalen-2-yl)oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 56714469

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone (CID 56720361) is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone is COc1ccc(OCc2nc(C(=O)N3C[C@H]4CC=C(C)C[C@H]4C3)co2)cc1.
What is the InChIKey of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is WEEXEZITYCRGRJ-CVEARBPZSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-3-4-15-10-23(11-16(15)9-14)21(24)19-12-27-20(22-19)13-26-18-7-5-17(25-2)6-8-18/h3,5-8,12,15-16H,4,9-11,13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone?
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 368.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 56720361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).