N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C21H28N4O3 — CID 172672165

IUPACN-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(Cc3nc(-c4ccccc4C)no3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C21H28N4O3/c1-13-6-4-5-7-17(13)21-23-20(28-24-21)12-25-10-15-8-18(22-14(2)26)19(27-3)9-16(15)11-25/h4-7,15-16,18-19H,8-12H2,1-3H3,(H,22,26)/t15-,16+,18-,19-/m1/s1
InChIKeyCXCNBJCPRYBKFL-UKBAYJJMSA-N
MW384.48 g/mol
LogP2.41
Rot. Bonds5

About N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172672165) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172672165
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(Cc3nc(-c4ccccc4C)no3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C21H28N4O3/c1-13-6-4-5-7-17(13)21-23-20(28-24-21)12-25-10-15-8-18(22-14(2)26)19(27-3)9-16(15)11-25/h4-7,15-16,18-19H,8-12H2,1-3H3,(H,22,26)/t15-,16+,18-,19-/m1/s1
InChIKeyCXCNBJCPRYBKFL-UKBAYJJMSA-N
XLogP2.41
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Related Compounds

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669075
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390
N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673327
N-(1-methoxypropan-2-yl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43926789
N-methyl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-amine
CID 81492893
N-butyl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38132566
methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate
CID 75526657
N-[(3S,4R)-3-methoxyoxan-4-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 91788142
methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate
CID 55832427
methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56568035
4,5-dimethyl-2-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]phenol
CID 46443595
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 38138271

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172672165) is N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CO[C@@H]1C[C@H]2CN(Cc3nc(-c4ccccc4C)no3)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is CXCNBJCPRYBKFL-UKBAYJJMSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13-6-4-5-7-17(13)21-23-20(28-24-21)12-25-10-15-8-18(22-14(2)26)19(27-3)9-16(15)11-25/h4-7,15-16,18-19H,8-12H2,1-3H3,(H,22,26)/t15-,16+,18-,19-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 384.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-methoxy-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172672165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).