diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride

C116H164Cl2N22O32S4 — CID 163515124

IUPACdiethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(C)(C(=O)OCC)C(=O)OCC)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(C)(CO)CO)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-])CC4)ccc3OCC)nn12.CCOC(=O)C(C)(CC1CCNCC1)C(=O)OCC.Cl
InChIInChI=1S/C31H43N5O8S.C27H37N7O10S.C27H39N5O6S.C17H19ClN4O4S.C14H25NO4.ClH/c1-7-11-25-32-20(5)26-28(37)33-27(34-36(25)26)23-18-22(12-13-24(23)42-8-2)45(40,41)35-16-14-21(15-17-35)19-31(6,29(38)43-9-3)30(39)44-10-4;1-5-7-23-28-18(3)24-26(35)29-25(30-32(23)24)21-14-20(8-9-22(21)42-6-2)45(40,41)31-12-10-19(11-13-31)15-27(4,16-43-33(36)37)17-44-34(38)39;1-5-7-23-28-18(3)24-26(35)29-25(30-32(23)24)21-14-20(8-9-22(21)38-6-2)39(36,37)31-12-10-19(11-13-31)15-27(4,16-33)17-34;1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(27(18,24)25)7-8-13(12)26-5-2;1-4-18-12(16)14(3,13(17)19-5-2)10-11-6-8-15-9-7-11;/h12-13,18,21H,7-11,14-17,19H2,1-6H3,(H,33,34,37);8-9,14,19H,5-7,10-13,15-17H2,1-4H3,(H,29,30,35);8-9,14,19,33-34H,5-7,10-13,15-17H2,1-4H3,(H,29,30,35);7-9H,4-6H2,1-3H3,(H,20,21,23);11,15H,4-10H2,1-3H3;1H
InChIKeyWQPUCNXSGCEQAD-UHFFFAOYSA-N
MW2577.88 g/mol
LogP13.75
Rot. Bonds51

About diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride

diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride (PubChem CID 163515124) has the molecular formula C116H164Cl2N22O32S4 and a molecular weight of 2577.88 g/mol. Its IUPAC name is diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride
PubChem CID163515124
Molecular FormulaC116H164Cl2N22O32S4
Molecular Weight2577.88 g/mol
Exact Mass2575.01
IUPAC Namediethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(C)(C(=O)OCC)C(=O)OCC)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(C)(CO)CO)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-])CC4)ccc3OCC)nn12.CCOC(=O)C(C)(CC1CCNCC1)C(=O)OCC.Cl
InChIInChI=1S/C31H43N5O8S.C27H37N7O10S.C27H39N5O6S.C17H19ClN4O4S.C14H25NO4.ClH/c1-7-11-25-32-20(5)26-28(37)33-27(34-36(25)26)23-18-22(12-13-24(23)42-8-2)45(40,41)35-16-14-21(15-17-35)19-31(6,29(38)43-9-3)30(39)44-10-4;1-5-7-23-28-18(3)24-26(35)29-25(30-32(23)24)21-14-20(8-9-22(21)42-6-2)45(40,41)31-12-10-19(11-13-31)15-27(4,16-43-33(36)37)17-44-34(38)39;1-5-7-23-28-18(3)24-26(35)29-25(30-32(23)24)21-14-20(8-9-22(21)38-6-2)39(36,37)31-12-10-19(11-13-31)15-27(4,16-33)17-34;1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(27(18,24)25)7-8-13(12)26-5-2;1-4-18-12(16)14(3,13(17)19-5-2)10-11-6-8-15-9-7-11;/h12-13,18,21H,7-11,14-17,19H2,1-6H3,(H,33,34,37);8-9,14,19H,5-7,10-13,15-17H2,1-4H3,(H,29,30,35);8-9,14,19,33-34H,5-7,10-13,15-17H2,1-4H3,(H,29,30,35);7-9H,4-6H2,1-3H3,(H,20,21,23);11,15H,4-10H2,1-3H3;1H
InChIKeyWQPUCNXSGCEQAD-UHFFFAOYSA-N
XLogP13.75
TPSA697.83 Ų
H-Bond Donors7
H-Bond Acceptors45
Rotatable Bonds51
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002577.88
LogP ≤ 513.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride with MolForge

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Related Compounds

4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;1-methylpiperazine
CID 165009107
[1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate
CID 162711255
2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135856742
2-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylazetidin-1-yl]ethyl nitrate
CID 167430569
ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate
CID 154402718
2-[2-ethoxy-5-(4-methoxyiminopiperidin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135707862
2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135981254
2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769502
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 175704232
N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135708015
2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 172560681
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate
CID 163845650

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride?
The IUPAC name of diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride (CID 163515124) is diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride.
What is the SMILES notation for diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride?
The canonical SMILES for diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(C)(C(=O)OCC)C(=O)OCC)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(C)(CO)CO)CC4)ccc3OCC)nn12.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-])CC4)ccc3OCC)nn12.CCOC(=O)C(C)(CC1CCNCC1)C(=O)OCC.Cl.
What is the InChIKey of diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride?
The InChIKey is WQPUCNXSGCEQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O8S.C27H37N7O10S.C27H39N5O6S.C17H19ClN4O4S.C14H25NO4.ClH/c1-7-11-25-32-20(5)26-28(37)33-27(34-36(25)26)23-18-22(12-13-24(23)42-8-2)45(40,41)35-16-14-21(15-17-35)19-31(6,29(38)43-9-3)30(39)44-10-4;1-5-7-23-28-18(3)24-26(35)29-25(30-32(23)24)21-14-20(8-9-22(21)42-6-2)45(40,41)31-12-10-19(11-13-31)15-27(4,16-43-33(36)37)17-44-34(38)39;1-5-7-23-28-18(3)24-26(35)29-25(30-32(23)24)21-14-20(8-9-22(21)38-6-2)39(36,37)31-12-10-19(11-13-31)15-27(4,16-33)17-34;1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(27(18,24)25)7-8-13(12)26-5-2;1-4-18-12(16)14(3,13(17)19-5-2)10-11-6-8-15-9-7-11;/h12-13,18,21H,7-11,14-17,19H2,1-6H3,(H,33,34,37);8-9,14,19H,5-7,10-13,15-17H2,1-4H3,(H,29,30,35);8-9,14,19,33-34H,5-7,10-13,15-17H2,1-4H3,(H,29,30,35);7-9H,4-6H2,1-3H3,(H,20,21,23);11,15H,4-10H2,1-3H3;1H.
What are the key properties of diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride?
diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride has a molecular weight of 2577.88 g/mol, XLogP of 13.75, 51 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methylpropanedioate;diethyl 2-methyl-2-(piperidin-4-ylmethyl)propanedioate;2-[2-ethoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;[2-[[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]methyl]-2-methyl-3-nitrooxypropyl] nitrate;hydrochloride is sourced from PubChem (CID 163515124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).