4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid

C30H32FN5O5 — CID 156505511

About 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 156505511) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 156505511
• Molecular Formula: C30H32FN5O5
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.24
• IUPAC Name: 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid
• SMILES: CCOC(=O)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(CN4CCN(C(=O)O)CC4)cc3)cc2C1=O
• InChI: InChI=1S/C30H32FN5O5/c1-2-41-29(38)27(26-25-4-3-9-35(25)18-32-26)36-17-23-22(28(36)37)14-21(15-24(23)31)20-7-5-19(6-8-20)16-33-10-12-34(13-11-33)30(39)40/h5-8,14-15,18,27H,2-4,9-13,16-17H2,1H3,(H,39,40)
• InChIKey: UHUKELYEONYSRB-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid (CID 156505511) is 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid is CCOC(=O)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(CN4CCN(C(=O)O)CC4)cc3)cc2C1=O.

What is the InChIKey of 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The InChIKey is UHUKELYEONYSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-2-41-29(38)27(26-25-4-3-9-35(25)18-32-26)36-17-23-22(28(36)37)14-21(15-24(23)31)20-7-5-19(6-8-20)16-33-10-12-34(13-11-33)30(39)40/h5-8,14-15,18,27H,2-4,9-13,16-17H2,1H3,(H,39,40).

What are the key properties of 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid?

4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 561.61 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 156505511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).