[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate

C34H37N5O12 — CID 154954533

IUPAC[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3nc4ccccc4c4c3ncn4CC(C)C)cc2[N+](=O)[O-])C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H37N5O12/c1-18(2)14-38-17-35-30-31(38)23-8-6-7-9-24(23)36-33(30)37-34(43)47-15-22-10-11-26(25(12-22)39(44)45)50-29-13-27(48-20(4)41)32(49-21(5)42)28(51-29)16-46-19(3)40/h6-12,17-18,27-29,32H,13-16H2,1-5H3,(H,36,37,43)/t27-,28-,29-,32-/m1/s1
InChIKeyAITMLWFKAXYKJD-NGAUBYBASA-N
MW707.69 g/mol
LogP4.82
Rot. Bonds12

About [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate (PubChem CID 154954533) has the molecular formula C34H37N5O12 and a molecular weight of 707.69 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate
PubChem CID154954533
Molecular FormulaC34H37N5O12
Molecular Weight707.69 g/mol
Exact Mass707.24
IUPAC Name[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3nc4ccccc4c4c3ncn4CC(C)C)cc2[N+](=O)[O-])C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H37N5O12/c1-18(2)14-38-17-35-30-31(38)23-8-6-7-9-24(23)36-33(30)37-34(43)47-15-22-10-11-26(25(12-22)39(44)45)50-29-13-27(48-20(4)41)32(49-21(5)42)28(51-29)16-46-19(3)40/h6-12,17-18,27-29,32H,13-16H2,1-5H3,(H,36,37,43)/t27-,28-,29-,32-/m1/s1
InChIKeyAITMLWFKAXYKJD-NGAUBYBASA-N
XLogP4.82
TPSA209.54 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.69
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-5-acetyloxy-2-ethyl-3-methyl-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-4-yl] acetate;[(2R,3R,4S,5S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-4-yl] acetate;1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
CID 160816259
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11251608
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[2-nitro-4-[2-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]oxan-2-yl]methyl acetate
CID 163614121
prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate
CID 177053341
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11061121
benzyl N-[1-(2-prop-1-ynoxyethyl)imidazo[4,5-c]quinolin-4-yl]carbamate
CID 22254451
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate
CID 71027421
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylic acid
CID 11366241
[3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde
CID 142513514
methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate
CID 174245695

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate (CID 154954533) is [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3nc4ccccc4c4c3ncn4CC(C)C)cc2[N+](=O)[O-])C[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate?
The InChIKey is AITMLWFKAXYKJD-NGAUBYBASA-N. The full InChI is InChI=1S/C34H37N5O12/c1-18(2)14-38-17-35-30-31(38)23-8-6-7-9-24(23)36-33(30)37-34(43)47-15-22-10-11-26(25(12-22)39(44)45)50-29-13-27(48-20(4)41)32(49-21(5)42)28(51-29)16-46-19(3)40/h6-12,17-18,27-29,32H,13-16H2,1-5H3,(H,36,37,43)/t27-,28-,29-,32-/m1/s1.
What are the key properties of [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate has a molecular weight of 707.69 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 154954533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).