2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride

C22H27Cl2N5O — CID 161343449

IUPAC2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride
SMILESCl.Cl.Oc1nc(NCC23CC4CC(CC(C4)C2)C3)[nH]c1C=C1C=Nc2ncccc21
InChIInChI=1S/C22H25N5O.2ClH/c28-20-18(7-16-11-24-19-17(16)2-1-3-23-19)26-21(27-20)25-12-22-8-13-4-14(9-22)6-15(5-13)10-22;;/h1-3,7,11,13-15,28H,4-6,8-10,12H2,(H2,25,26,27);2*1H
InChIKeyVCLDRJGDVBYFNC-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.24
Rot. Bonds4

About 2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride

2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride (PubChem CID 161343449) has the molecular formula C22H27Cl2N5O and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride.

Molecular Properties

Compound Name2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride
PubChem CID161343449
Molecular FormulaC22H27Cl2N5O
Molecular Weight448.40 g/mol
Exact Mass447.16
IUPAC Name2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride
SMILESCl.Cl.Oc1nc(NCC23CC4CC(CC(C4)C2)C3)[nH]c1C=C1C=Nc2ncccc21
InChIInChI=1S/C22H25N5O.2ClH/c28-20-18(7-16-11-24-19-17(16)2-1-3-23-19)26-21(27-20)25-12-22-8-13-4-14(9-22)6-15(5-13)10-22;;/h1-3,7,11,13-15,28H,4-6,8-10,12H2,(H2,25,26,27);2*1H
InChIKeyVCLDRJGDVBYFNC-UHFFFAOYSA-N
XLogP5.24
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride?
The IUPAC name of 2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride (CID 161343449) is 2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride.
What is the SMILES notation for 2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride?
The canonical SMILES for 2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride is Cl.Cl.Oc1nc(NCC23CC4CC(CC(C4)C2)C3)[nH]c1C=C1C=Nc2ncccc21.
What is the InChIKey of 2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride?
The InChIKey is VCLDRJGDVBYFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.2ClH/c28-20-18(7-16-11-24-19-17(16)2-1-3-23-19)26-21(27-20)25-12-22-8-13-4-14(9-22)6-15(5-13)10-22;;/h1-3,7,11,13-15,28H,4-6,8-10,12H2,(H2,25,26,27);2*1H.
What are the key properties of 2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride?
2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride has a molecular weight of 448.40 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride is sourced from PubChem (CID 161343449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).