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

C33H40N5O6P — CID 166582506

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

butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 166582506) has the molecular formula C33H40N5O6P and a molecular weight of 633.69 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 166582506
• Molecular Formula: C33H40N5O6P
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.27
• IUPAC Name: butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H](C)n1c(COCC)nc2c(N)nc3ccccc3c21)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C33H40N5O6P/c1-5-7-18-42-33(39)23(4)37-45(40,44-26-17-16-24-12-8-9-13-25(24)19-26)43-20-22(3)38-29(21-41-6-2)36-30-31(38)27-14-10-11-15-28(27)35-32(30)34/h8-17,19,22-23H,5-7,18,20-21H2,1-4H3,(H2,34,35)(H,37,40)/t22-,23-,45-/m0/s1
• InChIKey: QCIUEZXQEWACKQ-FVTNUHOMSA-N
• XLogP: 6.94
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 166582506) is butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H](C)n1c(COCC)nc2c(N)nc3ccccc3c21)Oc1ccc2ccccc2c1.

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

The InChIKey is QCIUEZXQEWACKQ-FVTNUHOMSA-N. The full InChI is InChI=1S/C33H40N5O6P/c1-5-7-18-42-33(39)23(4)37-45(40,44-26-17-16-24-12-8-9-13-25(24)19-26)43-20-22(3)38-29(21-41-6-2)36-30-31(38)27-14-10-11-15-28(27)35-32(30)34/h8-17,19,22-23H,5-7,18,20-21H2,1-4H3,(H2,34,35)(H,37,40)/t22-,23-,45-/m0/s1.

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

butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 633.69 g/mol, XLogP of 6.94, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propoxy]-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).