ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate

About ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 166582536) has the molecular formula C31H42N5O6P and a molecular weight of 611.68 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID	166582536
Molecular Formula	C31H42N5O6P
Molecular Weight	611.68 g/mol
Exact Mass	611.29
IUPAC Name	ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate
SMILES	CCCC[C@](C)(CO[P@](=O)(N[C@@H](C)C(=O)OCC)Oc1ccccc1)n1c(COCC)nc2c(N)nc3ccccc3c21
InChI	InChI=1S/C31H42N5O6P/c1-6-9-19-31(5,21-41-43(38,35-22(4)30(37)40-8-3)42-23-15-11-10-12-16-23)36-26(20-39-7-2)34-27-28(36)24-17-13-14-18-25(24)33-29(27)32/h10-18,22H,6-9,19-21H2,1-5H3,(H2,32,33)(H,35,38)/t22-,31+,43+/m0/s1
InChIKey	ASKWDPQOGSUQJZ-SMOINEDESA-N
XLogP	6.35
TPSA	139.82 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	16
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate (CID 166582536) is ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate is CCCC[C@](C)(CO[P@](=O)(N[C@@H](C)C(=O)OCC)Oc1ccccc1)n1c(COCC)nc2c(N)nc3ccccc3c21.

What is the InChIKey of ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ASKWDPQOGSUQJZ-SMOINEDESA-N. The full InChI is InChI=1S/C31H42N5O6P/c1-6-9-19-31(5,21-41-43(38,35-22(4)30(37)40-8-3)42-23-15-11-10-12-16-23)36-26(20-39-7-2)34-27-28(36)24-17-13-14-18-25(24)33-29(27)32/h10-18,22H,6-9,19-21H2,1-5H3,(H2,32,33)(H,35,38)/t22-,31+,43+/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 611.68 g/mol, XLogP of 6.35, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).