(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]-N-(oxan-2-yloxy)prop-2-enamide

C36H45N7O7S — CID 136959477

IUPAC(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]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(Cc5ccc(/C=C/C(=O)NOC6CCCCO6)cc5)CC4)ccc3OCC)nn12
InChIInChI=1S/C36H45N7O7S/c1-4-8-31-37-25(3)34-36(45)38-35(39-43(31)34)29-23-28(15-16-30(29)48-5-2)51(46,47)42-20-18-41(19-21-42)24-27-12-10-26(11-13-27)14-17-32(44)40-50-33-9-6-7-22-49-33/h10-17,23,33H,4-9,18-22,24H2,1-3H3,(H,40,44)(H,38,39,45)/b17-14+
InChIKeyFUMYUQRYHJQPJM-SAPNQHFASA-N
MW719.87 g/mol
LogP3.84
Rot. Bonds13

About (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]-N-(oxan-2-yloxy)prop-2-enamide

(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]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 136959477) has the molecular formula C36H45N7O7S and a molecular weight of 719.87 g/mol. Its IUPAC name is (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]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(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]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID136959477
Molecular FormulaC36H45N7O7S
Molecular Weight719.87 g/mol
Exact Mass719.31
IUPAC Name(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]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(Cc5ccc(/C=C/C(=O)NOC6CCCCO6)cc5)CC4)ccc3OCC)nn12
InChIInChI=1S/C36H45N7O7S/c1-4-8-31-37-25(3)34-36(45)38-35(39-43(31)34)29-23-28(15-16-30(29)48-5-2)51(46,47)42-20-18-41(19-21-42)24-27-12-10-26(11-13-27)14-17-32(44)40-50-33-9-6-7-22-49-33/h10-17,23,33H,4-9,18-22,24H2,1-3H3,(H,40,44)(H,38,39,45)/b17-14+
InChIKeyFUMYUQRYHJQPJM-SAPNQHFASA-N
XLogP3.84
TPSA160.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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]-N-(oxan-2-yloxy)prop-2-enamide with MolForge

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Related Compounds

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
(E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 136645458
ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 135698337
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
2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135698293
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
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
ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate
CID 135769850
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-[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
[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
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

Frequently Asked Questions

What is the IUPAC name of (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]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (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]-N-(oxan-2-yloxy)prop-2-enamide (CID 136959477) is (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]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (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]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (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]-N-(oxan-2-yloxy)prop-2-enamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(Cc5ccc(/C=C/C(=O)NOC6CCCCO6)cc5)CC4)ccc3OCC)nn12.
What is the InChIKey of (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]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is FUMYUQRYHJQPJM-SAPNQHFASA-N. The full InChI is InChI=1S/C36H45N7O7S/c1-4-8-31-37-25(3)34-36(45)38-35(39-43(31)34)29-23-28(15-16-30(29)48-5-2)51(46,47)42-20-18-41(19-21-42)24-27-12-10-26(11-13-27)14-17-32(44)40-50-33-9-6-7-22-49-33/h10-17,23,33H,4-9,18-22,24H2,1-3H3,(H,40,44)(H,38,39,45)/b17-14+.
What are the key properties of (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]-N-(oxan-2-yloxy)prop-2-enamide?
(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]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 719.87 g/mol, XLogP of 3.84, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 136959477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).