N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide

C28H30N4O8S — CID 98359903

About N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide (PubChem CID 98359903) has the molecular formula C28H30N4O8S and a molecular weight of 582.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
• PubChem CID: 98359903
• Molecular Formula: C28H30N4O8S
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
• SMILES: O=C(CCCn1c(SCC(=O)NC[C@H]2CCCO2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N4O8S/c33-25(29-12-17-5-6-21-22(9-17)38-15-37-21)4-1-7-32-27(35)19-10-23-24(40-16-39-23)11-20(19)31-28(32)41-14-26(34)30-13-18-3-2-8-36-18/h5-6,9-11,18H,1-4,7-8,12-16H2,(H,29,33)(H,30,34)/t18-/m1/s1
• InChIKey: ZDWHPIBGXXTPPL-GOSISDBHSA-N
• XLogP: 2.34
• TPSA: 139.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide (CID 98359903) is N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide is O=C(CCCn1c(SCC(=O)NC[C@H]2CCCO2)nc2cc3c(cc2c1=O)OCO3)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide?

The InChIKey is ZDWHPIBGXXTPPL-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30N4O8S/c33-25(29-12-17-5-6-21-22(9-17)38-15-37-21)4-1-7-32-27(35)19-10-23-24(40-16-39-23)11-20(19)31-28(32)41-14-26(34)30-13-18-3-2-8-36-18/h5-6,9-11,18H,1-4,7-8,12-16H2,(H,29,33)(H,30,34)/t18-/m1/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide?

N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide has a molecular weight of 582.64 g/mol, XLogP of 2.34, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide is sourced from PubChem (CID 98359903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).