ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride

C61H95ClIN17O10 — CID 161414784

IUPACethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride
SMILESC.CCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ccc(OC)nn1.CCOC(=O)CCCCCCNc1cnccn1.COc1ccc(N(CCCCCCC(=O)NO)c2cnccn2)nn1.Cl.Ic1cnccn1
InChIInChI=1S/C18H25N5O3.C16H22N6O3.C13H21N3O2.C9H19NO2.C4H3IN2.CH4.ClH/c1-3-26-18(24)8-6-4-5-7-13-23(16-14-19-11-12-20-16)15-9-10-17(25-2)22-21-15;1-25-16-8-7-13(19-20-16)22(14-12-17-9-10-18-14)11-5-3-2-4-6-15(23)21-24;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h9-12,14H,3-8,13H2,1-2H3;7-10,12,24H,2-6,11H2,1H3,(H,21,23);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;1H4;1H
InChIKeyMPJSIDMQSKRLBJ-UHFFFAOYSA-N
MW1388.90 g/mol
LogP10.80
Rot. Bonds37

About ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride

ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride (PubChem CID 161414784) has the molecular formula C61H95ClIN17O10 and a molecular weight of 1388.90 g/mol. Its IUPAC name is ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride.

Molecular Properties

Compound Nameethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride
PubChem CID161414784
Molecular FormulaC61H95ClIN17O10
Molecular Weight1388.90 g/mol
Exact Mass1387.62
IUPAC Nameethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride
SMILESC.CCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ccc(OC)nn1.CCOC(=O)CCCCCCNc1cnccn1.COc1ccc(N(CCCCCCC(=O)NO)c2cnccn2)nn1.Cl.Ic1cnccn1
InChIInChI=1S/C18H25N5O3.C16H22N6O3.C13H21N3O2.C9H19NO2.C4H3IN2.CH4.ClH/c1-3-26-18(24)8-6-4-5-7-13-23(16-14-19-11-12-20-16)15-9-10-17(25-2)22-21-15;1-25-16-8-7-13(19-20-16)22(14-12-17-9-10-18-14)11-5-3-2-4-6-15(23)21-24;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h9-12,14H,3-8,13H2,1-2H3;7-10,12,24H,2-6,11H2,1H3,(H,21,23);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;1H4;1H
InChIKeyMPJSIDMQSKRLBJ-UHFFFAOYSA-N
XLogP10.80
TPSA345.90 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds37
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.90
LogP ≤ 510.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride with MolForge

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Related Compounds

7-[[6-(dimethylamino)pyridazin-3-yl]-pyrazin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-aminoheptanoate;ethyl 7-[[6-(dimethylamino)pyridazin-3-yl]-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;2-iodopyrazine;hydrate;hydrochloride
CID 162102975

Frequently Asked Questions

What is the IUPAC name of ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride?
The IUPAC name of ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride (CID 161414784) is ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride.
What is the SMILES notation for ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride?
The canonical SMILES for ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride is C.CCOC(=O)CCCCCCN.CCOC(=O)CCCCCCN(c1cnccn1)c1ccc(OC)nn1.CCOC(=O)CCCCCCNc1cnccn1.COc1ccc(N(CCCCCCC(=O)NO)c2cnccn2)nn1.Cl.Ic1cnccn1.
What is the InChIKey of ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride?
The InChIKey is MPJSIDMQSKRLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3.C16H22N6O3.C13H21N3O2.C9H19NO2.C4H3IN2.CH4.ClH/c1-3-26-18(24)8-6-4-5-7-13-23(16-14-19-11-12-20-16)15-9-10-17(25-2)22-21-15;1-25-16-8-7-13(19-20-16)22(14-12-17-9-10-18-14)11-5-3-2-4-6-15(23)21-24;1-2-18-13(17)7-5-3-4-6-8-15-12-11-14-9-10-16-12;1-2-12-9(11)7-5-3-4-6-8-10;5-4-3-6-1-2-7-4;;/h9-12,14H,3-8,13H2,1-2H3;7-10,12,24H,2-6,11H2,1H3,(H,21,23);9-11H,2-8H2,1H3,(H,15,16);2-8,10H2,1H3;1-3H;1H4;1H.
What are the key properties of ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride?
ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride has a molecular weight of 1388.90 g/mol, XLogP of 10.80, 37 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-aminoheptanoate;ethyl 7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanoate;ethyl 7-(pyrazin-2-ylamino)heptanoate;N-hydroxy-7-[(6-methoxypyridazin-3-yl)-pyrazin-2-ylamino]heptanamide;2-iodopyrazine;methane;hydrochloride is sourced from PubChem (CID 161414784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).