propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate

About propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 167308000) has the molecular formula C31H41ClN5O7P and a molecular weight of 662.12 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name	propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate
PubChem CID	167308000
Molecular Formula	C31H41ClN5O7P
Molecular Weight	662.12 g/mol
Exact Mass	661.24
IUPAC Name	propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate
SMILES	CCCC(O)(CCOP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc(Cl)cc1)n1c(COCC)nc2c(N)nc3ccccc3c21
InChI	InChI=1S/C31H41ClN5O7P/c1-6-16-31(39,37-26(19-41-7-2)35-27-28(37)24-10-8-9-11-25(24)34-29(27)33)17-18-42-45(40,36-21(5)30(38)43-20(3)4)44-23-14-12-22(32)13-15-23/h8-15,20-21,39H,6-7,16-19H2,1-5H3,(H2,33,34)(H,36,40)/t21-,31?,45?/m0/s1
InChIKey	USHRVHXODGGLFB-KXFKXPTJSA-N
XLogP	6.33
TPSA	160.05 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	16
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.12
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
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-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 167308000) is propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate is CCCC(O)(CCOP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccc(Cl)cc1)n1c(COCC)nc2c(N)nc3ccccc3c21.

What is the InChIKey of propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is USHRVHXODGGLFB-KXFKXPTJSA-N. The full InChI is InChI=1S/C31H41ClN5O7P/c1-6-16-31(39,37-26(19-41-7-2)35-27-28(37)24-10-8-9-11-25(24)34-29(27)33)17-18-42-45(40,36-21(5)30(38)43-20(3)4)44-23-14-12-22(32)13-15-23/h8-15,20-21,39H,6-7,16-19H2,1-5H3,(H2,33,34)(H,36,40)/t21-,31?,45?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 662.12 g/mol, XLogP of 6.33, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-3-hydroxyhexoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 167308000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).