N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide

C27H41N7O3 — CID 66881782

IUPACN-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide
SMILESCCNCCN(C(=O)CNCC(=O)N(C)N1C[C@H]2CCCC[C@H]2C1)c1cc(-c2noc(C)n2)ccc1C
InChIInChI=1S/C27H41N7O3/c1-5-28-12-13-34(24-14-21(11-10-19(24)2)27-30-20(3)37-31-27)26(36)16-29-15-25(35)32(4)33-17-22-8-6-7-9-23(22)18-33/h10-11,14,22-23,28-29H,5-9,12-13,15-18H2,1-4H3/t22-,23+
InChIKeyLYKZSJFZVDQXEK-ZRZAMGCNSA-N
MW511.67 g/mol
LogP2.38
Rot. Bonds11

About N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide

N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide (PubChem CID 66881782) has the molecular formula C27H41N7O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide
PubChem CID66881782
Molecular FormulaC27H41N7O3
Molecular Weight511.67 g/mol
Exact Mass511.33
IUPAC NameN-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide
SMILESCCNCCN(C(=O)CNCC(=O)N(C)N1C[C@H]2CCCC[C@H]2C1)c1cc(-c2noc(C)n2)ccc1C
InChIInChI=1S/C27H41N7O3/c1-5-28-12-13-34(24-14-21(11-10-19(24)2)27-30-20(3)37-31-27)26(36)16-29-15-25(35)32(4)33-17-22-8-6-7-9-23(22)18-33/h10-11,14,22-23,28-29H,5-9,12-13,15-18H2,1-4H3/t22-,23+
InChIKeyLYKZSJFZVDQXEK-ZRZAMGCNSA-N
XLogP2.38
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide?
The IUPAC name of N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide (CID 66881782) is N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide.
What is the SMILES notation for N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide?
The canonical SMILES for N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide is CCNCCN(C(=O)CNCC(=O)N(C)N1C[C@H]2CCCC[C@H]2C1)c1cc(-c2noc(C)n2)ccc1C.
What is the InChIKey of N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide?
The InChIKey is LYKZSJFZVDQXEK-ZRZAMGCNSA-N. The full InChI is InChI=1S/C27H41N7O3/c1-5-28-12-13-34(24-14-21(11-10-19(24)2)27-30-20(3)37-31-27)26(36)16-29-15-25(35)32(4)33-17-22-8-6-7-9-23(22)18-33/h10-11,14,22-23,28-29H,5-9,12-13,15-18H2,1-4H3/t22-,23+.
What are the key properties of N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide?
N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide has a molecular weight of 511.67 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[2-[N-[2-(ethylamino)ethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-2-oxoethyl]amino]-N-methylacetamide is sourced from PubChem (CID 66881782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).