tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate

C28H36N4O4 — CID 158221337

About tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate

tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate (PubChem CID 158221337) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate
• PubChem CID: 158221337
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate
• SMILES: COc1ccc([C@H](CC(=O)OC(C)(C)C)n2ccn(CCCc3ccc4c(n3)CCCC4)c2=O)cn1
• InChI: InChI=1S/C28H36N4O4/c1-28(2,3)36-26(33)18-24(21-12-14-25(35-4)29-19-21)32-17-16-31(27(32)34)15-7-9-22-13-11-20-8-5-6-10-23(20)30-22/h11-14,16-17,19,24H,5-10,15,18H2,1-4H3/t24-/m0/s1
• InChIKey: IEIRKBKFJMRFBL-DEOSSOPVSA-N
• XLogP: 4.28
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate?

The IUPAC name of tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate (CID 158221337) is tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate.

What is the SMILES notation for tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate?

The canonical SMILES for tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate is COc1ccc([C@H](CC(=O)OC(C)(C)C)n2ccn(CCCc3ccc4c(n3)CCCC4)c2=O)cn1.

What is the InChIKey of tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate?

The InChIKey is IEIRKBKFJMRFBL-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-28(2,3)36-26(33)18-24(21-12-14-25(35-4)29-19-21)32-17-16-31(27(32)34)15-7-9-22-13-11-20-8-5-6-10-23(20)30-22/h11-14,16-17,19,24H,5-10,15,18H2,1-4H3/t24-/m0/s1.

What are the key properties of tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate?

tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate has a molecular weight of 492.62 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate is sourced from PubChem (CID 158221337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).