tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate

C31H30FN7O3S — CID 176630597

About tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate (PubChem CID 176630597) has the molecular formula C31H30FN7O3S and a molecular weight of 599.69 g/mol. Its IUPAC name is tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate
• PubChem CID: 176630597
• Molecular Formula: C31H30FN7O3S
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.21
• IUPAC Name: tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate
• SMILES: CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc13)C(=O)NC2
• InChI: InChI=1S/C31H30FN7O3S/c1-31(2,3)42-30(41)39-13-11-38(12-14-39)20-9-10-23-21(15-20)27(22-17-34-28(40)26(22)35-23)37(4)29-36-25(24(16-33)43-29)18-5-7-19(32)8-6-18/h5-10,15H,11-14,17H2,1-4H3,(H,34,40)
• InChIKey: MHTDJCDOHWSGFM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 114.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate (CID 176630597) is tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc13)C(=O)NC2.

What is the InChIKey of tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate?

The InChIKey is MHTDJCDOHWSGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O3S/c1-31(2,3)42-30(41)39-13-11-38(12-14-39)20-9-10-23-21(15-20)27(22-17-34-28(40)26(22)35-23)37(4)29-36-25(24(16-33)43-29)18-5-7-19(32)8-6-18/h5-10,15H,11-14,17H2,1-4H3,(H,34,40).

What are the key properties of tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate?

tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate has a molecular weight of 599.69 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-oxo-1,2-dihydropyrrolo[3,4-b]quinolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176630597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).