propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C31H36N5O6P — CID 167307960

About propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 167307960) has the molecular formula C31H36N5O6P and a molecular weight of 605.63 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 167307960
• Molecular Formula: C31H36N5O6P
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.24
• IUPAC Name: propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CCO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccc2ccccc12
• InChI: InChI=1S/C31H36N5O6P/c1-5-39-19-27-34-28-29(24-14-8-9-15-25(24)33-30(28)32)36(27)17-18-40-43(38,35-21(4)31(37)41-20(2)3)42-26-16-10-12-22-11-6-7-13-23(22)26/h6-16,20-21H,5,17-19H2,1-4H3,(H2,32,33)(H,35,38)/t21-,43+/m0/s1
• InChIKey: YPPWIRDLVOFLED-YEOUIAPISA-N
• XLogP: 5.99
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 167307960) is propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1CCO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is YPPWIRDLVOFLED-YEOUIAPISA-N. The full InChI is InChI=1S/C31H36N5O6P/c1-5-39-19-27-34-28-29(24-14-8-9-15-25(24)33-30(28)32)36(27)17-18-40-43(38,35-21(4)31(37)41-20(2)3)42-26-16-10-12-22-11-6-7-13-23(22)26/h6-16,20-21H,5,17-19H2,1-4H3,(H2,32,33)(H,35,38)/t21-,43+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 605.63 g/mol, XLogP of 5.99, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167307960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).