1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride

C44H61ClN12O6 — CID 159058901

IUPAC1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride
SMILESC.C#CCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.COc1ccc(CCC(=O)CN=[N+]=[N-])cc1.COc1ccc(CCC(=O)Cn2cc(CCCc3cnc(N)[nH]3)nn2)cc1.Cl
InChIInChI=1S/C19H24N6O2.C13H19N3O2.C11H13N3O2.CH4.ClH/c1-27-18-9-6-14(7-10-18)5-8-17(26)13-25-12-16(23-24-25)4-2-3-15-11-21-19(20)22-15;1-5-6-7-8-10-9-16(11(14)15-10)12(17)18-13(2,3)4;1-16-11-6-3-9(4-7-11)2-5-10(15)8-13-14-12;;/h6-7,9-12H,2-5,8,13H2,1H3,(H3,20,21,22);1,9H,6-8H2,2-4H3,(H2,14,15);3-4,6-7H,2,5,8H2,1H3;1H4;1H
InChIKeyBCSJMIOJJGZUIY-UHFFFAOYSA-N
MW889.50 g/mol
LogP7.74
Rot. Bonds19

About 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride

1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride (PubChem CID 159058901) has the molecular formula C44H61ClN12O6 and a molecular weight of 889.50 g/mol. Its IUPAC name is 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride
PubChem CID159058901
Molecular FormulaC44H61ClN12O6
Molecular Weight889.50 g/mol
Exact Mass888.45
IUPAC Name1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride
SMILESC.C#CCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.COc1ccc(CCC(=O)CN=[N+]=[N-])cc1.COc1ccc(CCC(=O)Cn2cc(CCCc3cnc(N)[nH]3)nn2)cc1.Cl
InChIInChI=1S/C19H24N6O2.C13H19N3O2.C11H13N3O2.CH4.ClH/c1-27-18-9-6-14(7-10-18)5-8-17(26)13-25-12-16(23-24-25)4-2-3-15-11-21-19(20)22-15;1-5-6-7-8-10-9-16(11(14)15-10)12(17)18-13(2,3)4;1-16-11-6-3-9(4-7-11)2-5-10(15)8-13-14-12;;/h6-7,9-12H,2-5,8,13H2,1H3,(H3,20,21,22);1,9H,6-8H2,2-4H3,(H2,14,15);3-4,6-7H,2,5,8H2,1H3;1H4;1H
InChIKeyBCSJMIOJJGZUIY-UHFFFAOYSA-N
XLogP7.74
TPSA256.91 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.50
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride with MolForge

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Related Compounds

1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate
CID 123824886
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride
CID 158971978
4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride
CID 159198165
4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane
CID 157474253
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 52942112
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-5-phenylpentan-2-one
CID 58264426
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride
CID 169425637
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one
CID 58264369
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 123272066
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-benzylacetamide;ethane
CID 143882920
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide
CID 52946860
tert-butyl 3-bromo-5-[4-(4-methoxyphenyl)-2-oxobutyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 159571876

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride?
The IUPAC name of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride (CID 159058901) is 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride.
What is the SMILES notation for 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride?
The canonical SMILES for 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride is C.C#CCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.COc1ccc(CCC(=O)CN=[N+]=[N-])cc1.COc1ccc(CCC(=O)Cn2cc(CCCc3cnc(N)[nH]3)nn2)cc1.Cl.
What is the InChIKey of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride?
The InChIKey is BCSJMIOJJGZUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2.C13H19N3O2.C11H13N3O2.CH4.ClH/c1-27-18-9-6-14(7-10-18)5-8-17(26)13-25-12-16(23-24-25)4-2-3-15-11-21-19(20)22-15;1-5-6-7-8-10-9-16(11(14)15-10)12(17)18-13(2,3)4;1-16-11-6-3-9(4-7-11)2-5-10(15)8-13-14-12;;/h6-7,9-12H,2-5,8,13H2,1H3,(H3,20,21,22);1,9H,6-8H2,2-4H3,(H2,14,15);3-4,6-7H,2,5,8H2,1H3;1H4;1H.
What are the key properties of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride?
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride has a molecular weight of 889.50 g/mol, XLogP of 7.74, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride is sourced from PubChem (CID 159058901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).