[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride

C17H27Cl2N3O3 — CID 155939898

IUPAC[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1C[C@@H](C(=O)N2CCC(Oc3cccnc3)CC2)CC[C@H]1O
InChIInChI=1S/C17H25N3O3.2ClH/c18-15-10-12(3-4-16(15)21)17(22)20-8-5-13(6-9-20)23-14-2-1-7-19-11-14;;/h1-2,7,11-13,15-16,21H,3-6,8-10,18H2;2*1H/t12-,15+,16+;;/m0../s1
InChIKeyPNLKVSZONMTMNN-KXUQRXKLSA-N
MW392.33 g/mol
LogP1.78
Rot. Bonds3

About [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride

[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride (PubChem CID 155939898) has the molecular formula C17H27Cl2N3O3 and a molecular weight of 392.33 g/mol. Its IUPAC name is [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride
PubChem CID155939898
Molecular FormulaC17H27Cl2N3O3
Molecular Weight392.33 g/mol
Exact Mass391.14
IUPAC Name[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1C[C@@H](C(=O)N2CCC(Oc3cccnc3)CC2)CC[C@H]1O
InChIInChI=1S/C17H25N3O3.2ClH/c18-15-10-12(3-4-16(15)21)17(22)20-8-5-13(6-9-20)23-14-2-1-7-19-11-14;;/h1-2,7,11-13,15-16,21H,3-6,8-10,18H2;2*1H/t12-,15+,16+;;/m0../s1
InChIKeyPNLKVSZONMTMNN-KXUQRXKLSA-N
XLogP1.78
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride with MolForge

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Related Compounds

[(1R,2R)-2-phenylcyclopropyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 56643265
(2-methylcyclopropyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 56643224
[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 155510142
(4-pyridin-3-yloxypiperidin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 90649725
2-oxo-2-(3-pyridin-3-yloxypyrrolidin-1-yl)acetamide
CID 175996540
1-(3-pyridin-3-yloxypyrrolidin-1-yl)ethanone
CID 59581393
(3-aminocyclopentyl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119758474
4-(4-pyridin-3-yloxypiperidine-1-carbonyl)benzenesulfonamide
CID 77094306
pyridin-4-yl-(3-pyridin-3-yloxypyrrolidin-1-yl)methanone
CID 110876433
(2R)-2-amino-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]propan-1-one
CID 124593054
[(1R,3R)-3-aminocyclopentyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 124699739
1-benzofuran-2-yl-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 90566033

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride?
The IUPAC name of [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride (CID 155939898) is [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride is Cl.Cl.N[C@@H]1C[C@@H](C(=O)N2CCC(Oc3cccnc3)CC2)CC[C@H]1O.
What is the InChIKey of [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride?
The InChIKey is PNLKVSZONMTMNN-KXUQRXKLSA-N. The full InChI is InChI=1S/C17H25N3O3.2ClH/c18-15-10-12(3-4-16(15)21)17(22)20-8-5-13(6-9-20)23-14-2-1-7-19-11-14;;/h1-2,7,11-13,15-16,21H,3-6,8-10,18H2;2*1H/t12-,15+,16+;;/m0../s1.
What are the key properties of [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride?
[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride has a molecular weight of 392.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 155939898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).