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

C32H38N5O6P — CID 166582530

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

propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 166582530) has the molecular formula C32H38N5O6P and a molecular weight of 619.66 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 166582530
• Molecular Formula: C32H38N5O6P
• Molecular Weight: 619.66 g/mol
• Exact Mass: 619.26
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1[C@H](C)CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C32H38N5O6P/c1-6-40-19-28-35-29-30(26-13-9-10-14-27(26)34-31(29)33)37(28)21(4)18-41-44(39,36-22(5)32(38)42-20(2)3)43-25-16-15-23-11-7-8-12-24(23)17-25/h7-17,20-22H,6,18-19H2,1-5H3,(H2,33,34)(H,36,39)/t21-,22+,44+/m1/s1
• InChIKey: QUEBAJBRUSUPRH-RRYUECKTSA-N
• XLogP: 6.55
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.66
LogP ≤ 5	6.55
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-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 166582530) is propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1[C@H](C)CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc2ccccc2c1.

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

The InChIKey is QUEBAJBRUSUPRH-RRYUECKTSA-N. The full InChI is InChI=1S/C32H38N5O6P/c1-6-40-19-28-35-29-30(26-13-9-10-14-27(26)34-31(29)33)37(28)21(4)18-41-44(39,36-22(5)32(38)42-20(2)3)43-25-16-15-23-11-7-8-12-24(23)17-25/h7-17,20-22H,6,18-19H2,1-5H3,(H2,33,34)(H,36,39)/t21-,22+,44+/m1/s1.

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

propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 619.66 g/mol, XLogP of 6.55, 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-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).