2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol

C24H30N4O5 — CID 46195468

IUPAC2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol
SMILESCCOc1ccc(-c2nc(-c3ccc4c(c3)CN(CC(N)(CO)CO)C4)no2)cc1OCC
InChIInChI=1S/C24H30N4O5/c1-3-31-20-8-7-17(10-21(20)32-4-2)23-26-22(27-33-23)16-5-6-18-11-28(12-19(18)9-16)13-24(25,14-29)15-30/h5-10,29-30H,3-4,11-15,25H2,1-2H3
InChIKeyCQHCOIAEXGGCIT-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.20
Rot. Bonds10

About 2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol

2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol (PubChem CID 46195468) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol
PubChem CID46195468
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol
SMILESCCOc1ccc(-c2nc(-c3ccc4c(c3)CN(CC(N)(CO)CO)C4)no2)cc1OCC
InChIInChI=1S/C24H30N4O5/c1-3-31-20-8-7-17(10-21(20)32-4-2)23-26-22(27-33-23)16-5-6-18-11-28(12-19(18)9-16)13-24(25,14-29)15-30/h5-10,29-30H,3-4,11-15,25H2,1-2H3
InChIKeyCQHCOIAEXGGCIT-UHFFFAOYSA-N
XLogP2.20
TPSA127.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol (CID 46195468) is 2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol is CCOc1ccc(-c2nc(-c3ccc4c(c3)CN(CC(N)(CO)CO)C4)no2)cc1OCC.
What is the InChIKey of 2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol?
The InChIKey is CQHCOIAEXGGCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-3-31-20-8-7-17(10-21(20)32-4-2)23-26-22(27-33-23)16-5-6-18-11-28(12-19(18)9-16)13-24(25,14-29)15-30/h5-10,29-30H,3-4,11-15,25H2,1-2H3.
What are the key properties of 2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol?
2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol has a molecular weight of 454.53 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 46195468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).