2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane

C58H89N13O17S2 — CID 172980597

IUPAC2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane
SMILESC.CCCc1c(/C=N/OCCO)c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCC)CC4)ccc3OCC)nn12.CCCc1c(C=O)c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO[N+](=O)[O-])CC4)ccc3OCC)nn12.CCO.NOCCO
InChIInChI=1S/C28H40N6O6S.C25H32N6O8S.C2H7NO2.C2H6O.CH4/c1-5-8-24-23(19-29-40-17-16-35)20(4)26-28(36)30-27(31-34(24)26)22-18-21(9-10-25(22)39-7-3)41(37,38)33-14-12-32(11-6-2)13-15-33;1-4-6-21-20(16-32)17(3)23-25(33)26-24(27-30(21)23)19-15-18(7-8-22(19)38-5-2)40(36,37)29-11-9-28(10-12-29)13-14-39-31(34)35;3-5-2-1-4;1-2-3;/h9-10,18-19,35H,5-8,11-17H2,1-4H3,(H,30,31,36);7-8,15-16H,4-6,9-14H2,1-3H3,(H,26,27,33);4H,1-3H2;3H,2H2,1H3;1H4/b29-19+;;;;
InChIKeyLHLDPVULJLVMMX-GCTJCUQXSA-N
MW1304.56 g/mol
LogP3.59
Rot. Bonds27

About 2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane

2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane (PubChem CID 172980597) has the molecular formula C58H89N13O17S2 and a molecular weight of 1304.56 g/mol. Its IUPAC name is 2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane.

Molecular Properties

Compound Name2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane
PubChem CID172980597
Molecular FormulaC58H89N13O17S2
Molecular Weight1304.56 g/mol
Exact Mass1303.59
IUPAC Name2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane
SMILESC.CCCc1c(/C=N/OCCO)c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCC)CC4)ccc3OCC)nn12.CCCc1c(C=O)c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO[N+](=O)[O-])CC4)ccc3OCC)nn12.CCO.NOCCO
InChIInChI=1S/C28H40N6O6S.C25H32N6O8S.C2H7NO2.C2H6O.CH4/c1-5-8-24-23(19-29-40-17-16-35)20(4)26-28(36)30-27(31-34(24)26)22-18-21(9-10-25(22)39-7-3)41(37,38)33-14-12-32(11-6-2)13-15-33;1-4-6-21-20(16-32)17(3)23-25(33)26-24(27-30(21)23)19-15-18(7-8-22(19)38-5-2)40(36,37)29-11-9-28(10-12-29)13-14-39-31(34)35;3-5-2-1-4;1-2-3;/h9-10,18-19,35H,5-8,11-17H2,1-4H3,(H,30,31,36);7-8,15-16H,4-6,9-14H2,1-3H3,(H,26,27,33);4H,1-3H2;3H,2H2,1H3;1H4/b29-19+;;;;
InChIKeyLHLDPVULJLVMMX-GCTJCUQXSA-N
XLogP3.59
TPSA386.99 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.56
LogP ≤ 53.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane with MolForge

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Related Compounds

2-[4-[4-ethoxy-3-[6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium
CID 137198626
2-[4-[4-ethoxy-3-[6-[(E)-hydroxyiminomethyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium
CID 137198611
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137308158
2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium
CID 145311523
2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 172989548
2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfanylpiperazin-1-yl]ethyl nitrate
CID 145311508
2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate
CID 137315704
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
5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135738539
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
2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 142477522
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

Frequently Asked Questions

What is the IUPAC name of 2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane?
The IUPAC name of 2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane (CID 172980597) is 2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane.
What is the SMILES notation for 2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane?
The canonical SMILES for 2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane is C.CCCc1c(/C=N/OCCO)c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCC)CC4)ccc3OCC)nn12.CCCc1c(C=O)c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO[N+](=O)[O-])CC4)ccc3OCC)nn12.CCO.NOCCO.
What is the InChIKey of 2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane?
The InChIKey is LHLDPVULJLVMMX-GCTJCUQXSA-N. The full InChI is InChI=1S/C28H40N6O6S.C25H32N6O8S.C2H7NO2.C2H6O.CH4/c1-5-8-24-23(19-29-40-17-16-35)20(4)26-28(36)30-27(31-34(24)26)22-18-21(9-10-25(22)39-7-3)41(37,38)33-14-12-32(11-6-2)13-15-33;1-4-6-21-20(16-32)17(3)23-25(33)26-24(27-30(21)23)19-15-18(7-8-22(19)38-5-2)40(36,37)29-11-9-28(10-12-29)13-14-39-31(34)35;3-5-2-1-4;1-2-3;/h9-10,18-19,35H,5-8,11-17H2,1-4H3,(H,30,31,36);7-8,15-16H,4-6,9-14H2,1-3H3,(H,26,27,33);4H,1-3H2;3H,2H2,1H3;1H4/b29-19+;;;;.
What are the key properties of 2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane?
2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane has a molecular weight of 1304.56 g/mol, XLogP of 3.59, 27 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxyethanol;ethanol;2-[4-[4-ethoxy-3-(6-formyl-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl nitrate;2-[2-ethoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-6-[(E)-2-hydroxyethoxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methane is sourced from PubChem (CID 172980597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).