(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide

C23H26N2O7 — CID 27843502

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 27843502) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 27843502
• Molecular Formula: C23H26N2O7
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.17
• IUPAC Name: (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: COc1cc(OC)c(OC)cc1CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C23H26N2O7/c1-28-18-11-20(30-3)19(29-2)8-14(18)12-24-23(27)15-9-22(26)25(13-15)16-4-5-17-21(10-16)32-7-6-31-17/h4-5,8,10-11,15H,6-7,9,12-13H2,1-3H3,(H,24,27)/t15-/m0/s1
• InChIKey: LZWBPGAFQUBDGB-HNNXBMFYSA-N
• XLogP: 2.15
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide (CID 27843502) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide is COc1cc(OC)c(OC)cc1CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is LZWBPGAFQUBDGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-28-18-11-20(30-3)19(29-2)8-14(18)12-24-23(27)15-9-22(26)25(13-15)16-4-5-17-21(10-16)32-7-6-31-17/h4-5,8,10-11,15H,6-7,9,12-13H2,1-3H3,(H,24,27)/t15-/m0/s1.

What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 27843502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).