1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid

C32H46N4O6 — CID 22322854

IUPAC1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCCN(C)C)C(=O)CN1CC(C(C1CCC2=CC=CC=N2)C(=O)O)C3=CC4=C(C(=C3)OC)OCO4
InChIInChI=1S/C32H46N4O6/c1-5-6-16-35(17-10-9-15-34(2)3)29(37)21-36-20-25(23-18-27(40-4)31-28(19-23)41-22-42-31)30(32(38)39)26(36)13-12-24-11-7-8-14-33-24/h7-8,11,14,18-19,25-26,30H,5-6,9-10,12-13,15-17,20-22H2,1-4H3,(H,38,39)
InChIKeyYGNGPUBWWCOVLM-UHFFFAOYSA-N
MW582.70 g/mol
LogP1.70
Rot. Bonds16

About 1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid

1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 22322854) has the molecular formula C32H46N4O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
PubChem CID22322854
Molecular FormulaC32H46N4O6
Molecular Weight582.70 g/mol
Exact Mass582.34
IUPAC Name1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCCN(C)C)C(=O)CN1CC(C(C1CCC2=CC=CC=N2)C(=O)O)C3=CC4=C(C(=C3)OC)OCO4
InChIInChI=1S/C32H46N4O6/c1-5-6-16-35(17-10-9-15-34(2)3)29(37)21-36-20-25(23-18-27(40-4)31-28(19-23)41-22-42-31)30(32(38)39)26(36)13-12-24-11-7-8-14-33-24/h7-8,11,14,18-19,25-26,30H,5-6,9-10,12-13,15-17,20-22H2,1-4H3,(H,38,39)
InChIKeyYGNGPUBWWCOVLM-UHFFFAOYSA-N
XLogP1.70
TPSA105.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity846

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 22322854) is 1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1CC(C(C1CCC2=CC=CC=N2)C(=O)O)C3=CC4=C(C(=C3)OC)OCO4.
What is the InChIKey of 1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YGNGPUBWWCOVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O6/c1-5-6-16-35(17-10-9-15-34(2)3)29(37)21-36-20-25(23-18-27(40-4)31-28(19-23)41-22-42-31)30(32(38)39)26(36)13-12-24-11-7-8-14-33-24/h7-8,11,14,18-19,25-26,30H,5-6,9-10,12-13,15-17,20-22H2,1-4H3,(H,38,39).
What are the key properties of 1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?
1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 1.70, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[Butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).