(3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C20H24N4O3 — CID 74250727

IUPAC(3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCCc1nnc(-c2ccc(OC)c(NC(=O)N3C[C@H]4CC=CC[C@H]4C3)c2)o1
InChIInChI=1S/C20H24N4O3/c1-3-18-22-23-19(27-18)13-8-9-17(26-2)16(10-13)21-20(25)24-11-14-6-4-5-7-15(14)12-24/h4-5,8-10,14-15H,3,6-7,11-12H2,1-2H3,(H,21,25)/t14-,15+
InChIKeyGKEYIIVANLUGEO-GASCZTMLSA-N
MW368.44 g/mol
LogP3.74
Rot. Bonds4

About (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

(3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 74250727) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID74250727
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCCc1nnc(-c2ccc(OC)c(NC(=O)N3C[C@H]4CC=CC[C@H]4C3)c2)o1
InChIInChI=1S/C20H24N4O3/c1-3-18-22-23-19(27-18)13-8-9-17(26-2)16(10-13)21-20(25)24-11-14-6-4-5-7-15(14)12-24/h4-5,8-10,14-15H,3,6-7,11-12H2,1-2H3,(H,21,25)/t14-,15+
InChIKeyGKEYIIVANLUGEO-GASCZTMLSA-N
XLogP3.74
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide with MolForge

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea
CID 74240670
N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(methylsulfanylmethyl)piperidine-1-carboxamide
CID 72855924
2-(1,3-dihydroisoindol-2-yl)-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 131912300
(1Z)-2-amino-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172978498
1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 72919615
2-chloro-N'-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]ethanimidamide
CID 169367879
N-(2,5-dimethoxyphenyl)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334072
5-[5-[2-(cyclopropylamino)ethyl]-1,3,4-oxadiazol-2-yl]-2-methoxyphenol
CID 79733045
N-(2-methoxy-5-methylphenyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 29206098
ethyl 2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)anilino]-2-oxoacetate
CID 25284248
2-[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82134188
4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39400194

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 74250727) is (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is CCc1nnc(-c2ccc(OC)c(NC(=O)N3C[C@H]4CC=CC[C@H]4C3)c2)o1.
What is the InChIKey of (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is GKEYIIVANLUGEO-GASCZTMLSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-18-22-23-19(27-18)13-8-9-17(26-2)16(10-13)21-20(25)24-11-14-6-4-5-7-15(14)12-24/h4-5,8-10,14-15H,3,6-7,11-12H2,1-2H3,(H,21,25)/t14-,15+.
What are the key properties of (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
(3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 74250727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).