3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C26H26N4O6 — CID 75118569

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCCOc1cccc(-c2noc(C3CCC4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)NC4C3)n2)c1
InChIInChI=1S/C26H26N4O6/c1-2-33-18-5-3-4-16(11-18)23-28-24(36-29-23)17-7-8-19-20(12-17)27-26(32)30(25(19)31)13-15-6-9-21-22(10-15)35-14-34-21/h3-6,9-11,17,19-20H,2,7-8,12-14H2,1H3,(H,27,32)
InChIKeyVKYXTUKBPQKLSO-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.87
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 75118569) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID75118569
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCCOc1cccc(-c2noc(C3CCC4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)NC4C3)n2)c1
InChIInChI=1S/C26H26N4O6/c1-2-33-18-5-3-4-16(11-18)23-28-24(36-29-23)17-7-8-19-20(12-17)27-26(32)30(25(19)31)13-15-6-9-21-22(10-15)35-14-34-21/h3-6,9-11,17,19-20H,2,7-8,12-14H2,1H3,(H,27,32)
InChIKeyVKYXTUKBPQKLSO-UHFFFAOYSA-N
XLogP3.87
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 75118569) is 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is CCOc1cccc(-c2noc(C3CCC4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)NC4C3)n2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is VKYXTUKBPQKLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-2-33-18-5-3-4-16(11-18)23-28-24(36-29-23)17-7-8-19-20(12-17)27-26(32)30(25(19)31)13-15-6-9-21-22(10-15)35-14-34-21/h3-6,9-11,17,19-20H,2,7-8,12-14H2,1H3,(H,27,32).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 490.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 75118569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).