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

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

propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-pyridin-4-yloxyphosphoryl]amino]propanoate (PubChem CID 166582438) has the molecular formula C31H43N6O6P and a molecular weight of 626.70 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-pyridin-4-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]-2-methylhexoxy]-pyridin-4-yloxyphosphoryl]amino]propanoate
PubChem CID	166582438
Molecular Formula	C31H43N6O6P
Molecular Weight	626.70 g/mol
Exact Mass	626.30
IUPAC Name	propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-pyridin-4-yloxyphosphoryl]amino]propanoate
SMILES	CCCC[C@](C)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccncc1)n1c(COCC)nc2c(N)nc3ccccc3c21
InChI	InChI=1S/C31H43N6O6P/c1-7-9-16-31(6,20-41-44(39,43-23-14-17-33-18-15-23)36-22(5)30(38)42-21(3)4)37-26(19-40-8-2)35-27-28(37)24-12-10-11-13-25(24)34-29(27)32/h10-15,17-18,21-22H,7-9,16,19-20H2,1-6H3,(H2,32,34)(H,36,39)/t22-,31+,44+/m0/s1
InChIKey	FPMLJCAZMBTHCA-LUXRMBHHSA-N
XLogP	6.14
TPSA	152.71 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	16
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

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]-2-methylhexoxy]-pyridin-4-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]-2-methylhexoxy]-pyridin-4-yloxyphosphoryl]amino]propanoate (CID 166582438) is propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-pyridin-4-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]-2-methylhexoxy]-pyridin-4-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]-2-methylhexoxy]-pyridin-4-yloxyphosphoryl]amino]propanoate is CCCC[C@](C)(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccncc1)n1c(COCC)nc2c(N)nc3ccccc3c21.

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

The InChIKey is FPMLJCAZMBTHCA-LUXRMBHHSA-N. The full InChI is InChI=1S/C31H43N6O6P/c1-7-9-16-31(6,20-41-44(39,43-23-14-17-33-18-15-23)36-22(5)30(38)42-21(3)4)37-26(19-40-8-2)35-27-28(37)24-12-10-11-13-25(24)34-29(27)32/h10-15,17-18,21-22H,7-9,16,19-20H2,1-6H3,(H2,32,34)(H,36,39)/t22-,31+,44+/m0/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]-2-methylhexoxy]-pyridin-4-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylhexoxy]-pyridin-4-yloxyphosphoryl]amino]propanoate has a molecular weight of 626.70 g/mol, XLogP of 6.14, 16 rotatable bonds, 2 hydrogen bond donors, and 11 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]-2-methylhexoxy]-pyridin-4-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).