7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one

C25H25N3O6S — CID 3236102

IUPAC7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCC1CCCCN1C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3
InChIInChI=1S/C25H25N3O6S/c1-15-4-2-3-7-27(15)23(29)12-35-25-26-18-10-22-21(33-14-34-22)9-17(18)24(30)28(25)11-16-5-6-19-20(8-16)32-13-31-19/h5-6,8-10,15H,2-4,7,11-14H2,1H3
InChIKeySUORGWHDGSHGDV-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.40
Rot. Bonds5

About 7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one

7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 3236102) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID3236102
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCC1CCCCN1C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3
InChIInChI=1S/C25H25N3O6S/c1-15-4-2-3-7-27(15)23(29)12-35-25-26-18-10-22-21(33-14-34-22)9-17(18)24(30)28(25)11-16-5-6-19-20(8-16)32-13-31-19/h5-6,8-10,15H,2-4,7,11-14H2,1H3
InChIKeySUORGWHDGSHGDV-UHFFFAOYSA-N
XLogP3.40
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 3236102) is 7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one is CC1CCCCN1C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3.
What is the InChIKey of 7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is SUORGWHDGSHGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-15-4-2-3-7-27(15)23(29)12-35-25-26-18-10-22-21(33-14-34-22)9-17(18)24(30)28(25)11-16-5-6-19-20(8-16)32-13-31-19/h5-6,8-10,15H,2-4,7,11-14H2,1H3.
What are the key properties of 7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 495.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-ylmethyl)-6-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 3236102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).