[2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten

C31H39ClN7O5W- — CID 169268827

IUPAC[2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten
SMILESC/N=C(\NOC=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(C(/C=N/C(CO)C[N-]C(C)(C)C)=C/N)oc12.[W]
InChIInChI=1S/C31H39ClN7O5.W/c1-17-10-22(19(3)37-24-8-9-25(32)38-26(24)30(34-7)39-43-16-41)29-23(11-17)27(42)18(2)28(44-29)20(12-33)13-35-21(15-40)14-36-31(4,5)6;/h8-13,16,19,21,37,40H,14-15,33H2,1-7H3,(H,34,39);/q-1;/b20-12+,35-13+;
InChIKeyLTFFQXAYRKRHIV-YNQVUQDXSA-N
MW808.99 g/mol
LogP4.59
Rot. Bonds12

About [2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten

[2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten (PubChem CID 169268827) has the molecular formula C31H39ClN7O5W- and a molecular weight of 808.99 g/mol. Its IUPAC name is [2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten.

Molecular Properties

Compound Name[2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten
PubChem CID169268827
Molecular FormulaC31H39ClN7O5W-
Molecular Weight808.99 g/mol
Exact Mass808.22
IUPAC Name[2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten
SMILESC/N=C(\NOC=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(C(/C=N/C(CO)C[N-]C(C)(C)C)=C/N)oc12.[W]
InChIInChI=1S/C31H39ClN7O5.W/c1-17-10-22(19(3)37-24-8-9-25(32)38-26(24)30(34-7)39-43-16-41)29-23(11-17)27(42)18(2)28(44-29)20(12-33)13-35-21(15-40)14-36-31(4,5)6;/h8-13,16,19,21,37,40H,14-15,33H2,1-7H3,(H,34,39);/q-1;/b20-12+,35-13+;
InChIKeyLTFFQXAYRKRHIV-YNQVUQDXSA-N
XLogP4.59
TPSA178.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.99
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten with MolForge

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Related Compounds

3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxamide
CID 169269766
3-[1-[2-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N'-hydroxypyridine-2-carboximidamide
CID 169270491
[[C-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-N-methylcarbonimidoyl]amino] formate
CID 169270054
tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 169269803
3-[1-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-N-pyridin-3-ylsulfinylpyridine-2-carboxamide
CID 169269628
2-[(E)-1-amino-3-methyliminobut-1-en-2-yl]-8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethylchromen-4-one
CID 169268693
(Z)-3-amino-2-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-N-methylprop-2-enimidoyl fluoride
CID 169269065
3-[1-[2-[(E)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carbonitrile
CID 169269506
3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169269703
tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 169269872
3-[1-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
CID 169270372
tert-butyl 6-chloro-3-[[(1R)-1-(2-cyclobutyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 169268883

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten?
The IUPAC name of [2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten (CID 169268827) is [2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten.
What is the SMILES notation for [2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten?
The canonical SMILES for [2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten is C/N=C(\NOC=O)c1nc(Cl)ccc1NC(C)c1cc(C)cc2c(=O)c(C)c(C(/C=N/C(CO)C[N-]C(C)(C)C)=C/N)oc12.[W].
What is the InChIKey of [2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten?
The InChIKey is LTFFQXAYRKRHIV-YNQVUQDXSA-N. The full InChI is InChI=1S/C31H39ClN7O5.W/c1-17-10-22(19(3)37-24-8-9-25(32)38-26(24)30(34-7)39-43-16-41)29-23(11-17)27(42)18(2)28(44-29)20(12-33)13-35-21(15-40)14-36-31(4,5)6;/h8-13,16,19,21,37,40H,14-15,33H2,1-7H3,(H,34,39);/q-1;/b20-12+,35-13+;.
What are the key properties of [2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten?
[2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten has a molecular weight of 808.99 g/mol, XLogP of 4.59, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-3-amino-2-[8-[1-[[6-chloro-2-(N-formyloxy-N'-methylcarbamimidoyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]prop-2-enylidene]amino]-3-hydroxypropyl]-tert-butylazanide;tungsten is sourced from PubChem (CID 169268827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).