tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate

C31H35FN6O5 — CID 156516166

About tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 156516166) has the molecular formula C31H35FN6O5 and a molecular weight of 590.66 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 156516166
• Molecular Formula: C31H35FN6O5
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.27
• IUPAC Name: tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: COC(=O)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)cc2C1=O
• InChI: InChI=1S/C31H35FN6O5/c1-31(2,3)43-30(41)36-12-10-35(11-13-36)20-7-8-24(33-16-20)19-14-21-22(23(32)15-19)17-38(28(21)39)27(29(40)42-4)26-25-6-5-9-37(25)18-34-26/h7-8,14-16,18,27H,5-6,9-13,17H2,1-4H3
• InChIKey: WOGPVZYPQFROTM-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 110.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate (CID 156516166) is tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate is COC(=O)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)cc2C1=O.

What is the InChIKey of tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is WOGPVZYPQFROTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O5/c1-31(2,3)43-30(41)36-12-10-35(11-13-36)20-7-8-24(33-16-20)19-14-21-22(23(32)15-19)17-38(28(21)39)27(29(40)42-4)26-25-6-5-9-37(25)18-34-26/h7-8,14-16,18,27H,5-6,9-13,17H2,1-4H3.

What are the key properties of tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 590.66 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 156516166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).