3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C20H30N6O2 — CID 133461730

IUPAC3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3nc(C)nc4c3CCCC4)CC2)n1
InChIInChI=1S/C20H30N6O2/c1-14(27-3)19-23-18(28-24-19)13-25-9-6-10-26(12-11-25)20-16-7-4-5-8-17(16)21-15(2)22-20/h14H,4-13H2,1-3H3
InChIKeyPBJCPPMPJJSKRZ-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.47
Rot. Bonds5

About 3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 133461730) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID133461730
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3nc(C)nc4c3CCCC4)CC2)n1
InChIInChI=1S/C20H30N6O2/c1-14(27-3)19-23-18(28-24-19)13-25-9-6-10-26(12-11-25)20-16-7-4-5-8-17(16)21-15(2)22-20/h14H,4-13H2,1-3H3
InChIKeyPBJCPPMPJJSKRZ-UHFFFAOYSA-N
XLogP2.47
TPSA80.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 133461730) is 3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is COC(C)c1noc(CN2CCCN(c3nc(C)nc4c3CCCC4)CC2)n1.
What is the InChIKey of 3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is PBJCPPMPJJSKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-14(27-3)19-23-18(28-24-19)13-25-9-6-10-26(12-11-25)20-16-7-4-5-8-17(16)21-15(2)22-20/h14H,4-13H2,1-3H3.
What are the key properties of 3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 386.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 133461730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).