(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

C29H29N3O6 — CID 126174391

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126174391) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126174391
• Molecular Formula: C29H29N3O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.21
• IUPAC Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1
• InChI: InChI=1S/C29H29N3O6/c1-18-3-4-19(2)24(11-18)31-27(33)16-36-23-8-6-22(7-9-23)32-15-21(13-28(32)34)29(35)30-14-20-5-10-25-26(12-20)38-17-37-25/h3-12,21H,13-17H2,1-2H3,(H,30,35)(H,31,33)/t21-/m1/s1
• InChIKey: KFQBOPIGLTVYHQ-OAQYLSRUSA-N
• XLogP: 3.72
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 126174391) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)c1.

What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is KFQBOPIGLTVYHQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-18-3-4-19(2)24(11-18)31-27(33)16-36-23-8-6-22(7-9-23)32-15-21(13-28(32)34)29(35)30-14-20-5-10-25-26(12-20)38-17-37-25/h3-12,21H,13-17H2,1-2H3,(H,30,35)(H,31,33)/t21-/m1/s1.

What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126174391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).