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

C28H26ClN3O6 — CID 126160245

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

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126160245) has the molecular formula C28H26ClN3O6 and a molecular weight of 535.98 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126160245
• Molecular Formula: C28H26ClN3O6
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.15
• IUPAC Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1
• InChI: InChI=1S/C28H26ClN3O6/c1-17-22(29)3-2-4-23(17)31-26(33)15-36-21-8-6-20(7-9-21)32-14-19(12-27(32)34)28(35)30-13-18-5-10-24-25(11-18)38-16-37-24/h2-11,19H,12-16H2,1H3,(H,30,35)(H,31,33)/t19-/m1/s1
• InChIKey: OEXXJXHLMRUYOA-LJQANCHMSA-N
• XLogP: 4.06
• 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	535.98
LogP ≤ 5	4.06
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-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 126160245) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1.

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

The InChIKey is OEXXJXHLMRUYOA-LJQANCHMSA-N. The full InChI is InChI=1S/C28H26ClN3O6/c1-17-22(29)3-2-4-23(17)31-26(33)15-36-21-8-6-20(7-9-21)32-14-19(12-27(32)34)28(35)30-13-18-5-10-24-25(11-18)38-16-37-24/h2-11,19H,12-16H2,1H3,(H,30,35)(H,31,33)/t19-/m1/s1.

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

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 535.98 g/mol, XLogP of 4.06, 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-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126160245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).