tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

C32H37FN6O5 — CID 171749500

About tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 171749500) has the molecular formula C32H37FN6O5 and a molecular weight of 604.68 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 171749500
• Molecular Formula: C32H37FN6O5
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.28
• IUPAC Name: tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: COc1cccc(Oc2ccc(-n3c(=O)n([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4ccnc(/N=C/N(C)C)c43)cc2)c1F
• InChI: InChI=1S/C32H37FN6O5/c1-32(2,3)44-31(41)37-18-8-9-22(19-37)38-24-16-17-34-29(35-20-36(4)5)28(24)39(30(38)40)21-12-14-23(15-13-21)43-26-11-7-10-25(42-6)27(26)33/h7,10-17,20,22H,8-9,18-19H2,1-6H3/b35-20+/t22-/m1/s1
• InChIKey: KEBITJJBSRNDTN-FCZRBNJQSA-N
• XLogP: 5.92
• TPSA: 103.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 171749500) is tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is COc1cccc(Oc2ccc(-n3c(=O)n([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4ccnc(/N=C/N(C)C)c43)cc2)c1F.

What is the InChIKey of tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is KEBITJJBSRNDTN-FCZRBNJQSA-N. The full InChI is InChI=1S/C32H37FN6O5/c1-32(2,3)44-31(41)37-18-8-9-22(19-37)38-24-16-17-34-29(35-20-36(4)5)28(24)39(30(38)40)21-12-14-23(15-13-21)43-26-11-7-10-25(42-6)27(26)33/h7,10-17,20,22H,8-9,18-19H2,1-6H3/b35-20+/t22-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 604.68 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171749500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).