1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid

C30H41N3O7 — CID 22322886

About 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid

1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 22322886) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 22322886
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCn1ccccc1=O
• InChI: InChI=1S/C30H41N3O7/c1-4-6-12-31(13-7-5-2)27(35)19-33-18-22(21-16-24(38-3)29-25(17-21)39-20-40-29)28(30(36)37)23(33)11-15-32-14-9-8-10-26(32)34/h8-10,14,16-17,22-23,28H,4-7,11-13,15,18-20H2,1-3H3,(H,36,37)
• InChIKey: FKOKUZRYZGFYJZ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 110.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid (CID 22322886) is 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCn1ccccc1=O.

What is the InChIKey of 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is FKOKUZRYZGFYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-4-6-12-31(13-7-5-2)27(35)19-33-18-22(21-16-24(38-3)29-25(17-21)39-20-40-29)28(30(36)37)23(33)11-15-32-14-9-8-10-26(32)34/h8-10,14,16-17,22-23,28H,4-7,11-13,15,18-20H2,1-3H3,(H,36,37).

What are the key properties of 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid?

1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 555.67 g/mol, XLogP of 3.57, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).