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

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

propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-pyridin-2-yloxyphosphoryl]amino]propanoate (PubChem CID 166582659) has the molecular formula C30H41N6O6P and a molecular weight of 612.67 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-pyridin-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-pyridin-2-yloxyphosphoryl]amino]propanoate
PubChem CID	166582659
Molecular Formula	C30H41N6O6P
Molecular Weight	612.67 g/mol
Exact Mass	612.28
IUPAC Name	propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-pyridin-2-yloxyphosphoryl]amino]propanoate
SMILES	CCCC[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccn1)n1c(COCC)nc2c(N)nc3ccccc3c21
InChI	InChI=1S/C30H41N6O6P/c1-6-8-13-22(18-40-43(38,42-26-16-11-12-17-32-26)35-21(5)30(37)41-20(3)4)36-25(19-39-7-2)34-27-28(36)23-14-9-10-15-24(23)33-29(27)31/h9-12,14-17,20-22H,6-8,13,18-19H2,1-5H3,(H2,31,33)(H,35,38)/t21-,22-,43+/m0/s1
InChIKey	GHMMPZPUDDHDPI-LWHWCNCMSA-N
XLogP	5.96
TPSA	152.71 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	16
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	5.96
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-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-pyridin-2-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-pyridin-2-yloxyphosphoryl]amino]propanoate (CID 166582659) is propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-pyridin-2-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-pyridin-2-yloxyphosphoryl]amino]propanoate is CCCC[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccn1)n1c(COCC)nc2c(N)nc3ccccc3c21.

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

The InChIKey is GHMMPZPUDDHDPI-LWHWCNCMSA-N. The full InChI is InChI=1S/C30H41N6O6P/c1-6-8-13-22(18-40-43(38,42-26-16-11-12-17-32-26)35-21(5)30(37)41-20(3)4)36-25(19-39-7-2)34-27-28(36)23-14-9-10-15-24(23)33-29(27)31/h9-12,14-17,20-22H,6-8,13,18-19H2,1-5H3,(H2,31,33)(H,35,38)/t21-,22-,43+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-pyridin-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 612.67 g/mol, XLogP of 5.96, 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-[[[(2S)-2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-pyridin-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166582659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).