[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride

C20H27Cl2N5O — CID 154899926

IUPAC[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1[C@H]2CNC[C@@H]12)N1CCC(c2nccn2Cc2ccncc2)CC1
InChIInChI=1S/C20H25N5O.2ClH/c26-20(18-16-11-22-12-17(16)18)24-8-3-15(4-9-24)19-23-7-10-25(19)13-14-1-5-21-6-2-14;;/h1-2,5-7,10,15-18,22H,3-4,8-9,11-13H2;2*1H/t16-,17+,18?;;
InChIKeyDHMPTARXQNSWFI-XCQLSYCBSA-N
MW424.38 g/mol
LogP2.34
Rot. Bonds4

About [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride

[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride (PubChem CID 154899926) has the molecular formula C20H27Cl2N5O and a molecular weight of 424.38 g/mol. Its IUPAC name is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride
PubChem CID154899926
Molecular FormulaC20H27Cl2N5O
Molecular Weight424.38 g/mol
Exact Mass423.16
IUPAC Name[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1[C@H]2CNC[C@@H]12)N1CCC(c2nccn2Cc2ccncc2)CC1
InChIInChI=1S/C20H25N5O.2ClH/c26-20(18-16-11-22-12-17(16)18)24-8-3-15(4-9-24)19-23-7-10-25(19)13-14-1-5-21-6-2-14;;/h1-2,5-7,10,15-18,22H,3-4,8-9,11-13H2;2*1H/t16-,17+,18?;;
InChIKeyDHMPTARXQNSWFI-XCQLSYCBSA-N
XLogP2.34
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

[(1S,3R)-3-aminocyclopentyl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72876467
2-cyclopentyl-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 72915173
N-cyclohexyl-4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
CID 72900440
3-(4-hydroxyphenyl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 72867933
4-(1H-pyrazol-4-yl)-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-1-one
CID 72938712
(3,4-dimethylphenyl)-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72892381
(2R)-2-(methylamino)-2-phenyl-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97276167
cyclopentyl-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97127492
(2-methyloxolan-2-yl)-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72855788
N-[(2R)-3-methyl-1-oxo-1-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]butan-2-yl]acetamide
CID 97281199
[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 72842076
4-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyridin-2-amine
CID 72930498

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride (CID 154899926) is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(C1[C@H]2CNC[C@@H]12)N1CCC(c2nccn2Cc2ccncc2)CC1.
What is the InChIKey of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is DHMPTARXQNSWFI-XCQLSYCBSA-N. The full InChI is InChI=1S/C20H25N5O.2ClH/c26-20(18-16-11-22-12-17(16)18)24-8-3-15(4-9-24)19-23-7-10-25(19)13-14-1-5-21-6-2-14;;/h1-2,5-7,10,15-18,22H,3-4,8-9,11-13H2;2*1H/t16-,17+,18?;;.
What are the key properties of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride?
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 424.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 154899926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).