[(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

C74H83N11O23 — CID 160816259

IUPAC[(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
SMILESCC(C)Cn1cnc2c(N)nc3ccccc3c21.CC[C@H]1OC(Oc2ccc(COC(=O)Nc3nc4ccccc4c4c3ncn4CC(C)C)cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.CC[C@H]1OC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C34H39N5O10.C26H28N2O13.C14H16N4/c1-7-26-19(4)30(46-20(5)40)31(47-21(6)41)33(48-26)49-27-13-12-22(14-25(27)39(43)44)16-45-34(42)37-32-28-29(38(17-35-28)15-18(2)3)23-10-8-9-11-24(23)36-32;1-5-21-14(2)23(37-15(3)29)24(38-16(4)30)25(40-21)41-22-11-6-17(12-20(22)28(34)35)13-36-26(31)39-19-9-7-18(8-10-19)27(32)33;1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h8-14,17-19,26,30-31,33H,7,15-16H2,1-6H3,(H,36,37,42);6-12,14,21,23-25H,5,13H2,1-4H3;3-6,8-9H,7H2,1-2H3,(H2,15,17)/t19-,26-,30+,31+,33?;14-,21-,23+,24+,25?;/m11./s1
InChIKeySEYHIJCAEZTZOH-DOWQSNNUSA-N
MW1494.53 g/mol
LogP12.97
Rot. Bonds23

About [(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

[(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 (PubChem CID 160816259) has the molecular formula C74H83N11O23 and a molecular weight of 1494.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID160816259
Molecular FormulaC74H83N11O23
Molecular Weight1494.53 g/mol
Exact Mass1493.57
IUPAC Name[(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
SMILESCC(C)Cn1cnc2c(N)nc3ccccc3c21.CC[C@H]1OC(Oc2ccc(COC(=O)Nc3nc4ccccc4c4c3ncn4CC(C)C)cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.CC[C@H]1OC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C34H39N5O10.C26H28N2O13.C14H16N4/c1-7-26-19(4)30(46-20(5)40)31(47-21(6)41)33(48-26)49-27-13-12-22(14-25(27)39(43)44)16-45-34(42)37-32-28-29(38(17-35-28)15-18(2)3)23-10-8-9-11-24(23)36-32;1-5-21-14(2)23(37-15(3)29)24(38-16(4)30)25(40-21)41-22-11-6-17(12-20(22)28(34)35)13-36-26(31)39-19-9-7-18(8-10-19)27(32)33;1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h8-14,17-19,26,30-31,33H,7,15-16H2,1-6H3,(H,36,37,42);6-12,14,21,23-25H,5,13H2,1-4H3;3-6,8-9H,7H2,1-2H3,(H2,15,17)/t19-,26-,30+,31+,33?;14-,21-,23+,24+,25?;/m11./s1
InChIKeySEYHIJCAEZTZOH-DOWQSNNUSA-N
XLogP12.97
TPSA432.84 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.53
LogP ≤ 512.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)Cn1cnc2c(N)nc3ccccc3c21.CC[C@H]1OC(Oc2ccc(COC(=O)Nc3nc4ccccc4c4c3ncn4CC(C)C)cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.CC[C@H]1OC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is SEYHIJCAEZTZOH-DOWQSNNUSA-N. The full InChI is InChI=1S/C34H39N5O10.C26H28N2O13.C14H16N4/c1-7-26-19(4)30(46-20(5)40)31(47-21(6)41)33(48-26)49-27-13-12-22(14-25(27)39(43)44)16-45-34(42)37-32-28-29(38(17-35-28)15-18(2)3)23-10-8-9-11-24(23)36-32;1-5-21-14(2)23(37-15(3)29)24(38-16(4)30)25(40-21)41-22-11-6-17(12-20(22)28(34)35)13-36-26(31)39-19-9-7-18(8-10-19)27(32)33;1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h8-14,17-19,26,30-31,33H,7,15-16H2,1-6H3,(H,36,37,42);6-12,14,21,23-25H,5,13H2,1-4H3;3-6,8-9H,7H2,1-2H3,(H2,15,17)/t19-,26-,30+,31+,33?;14-,21-,23+,24+,25?;/m11./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1494.53 g/mol, XLogP of 12.97, 23 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 160816259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).