[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride

C21H31Cl2N3O3 — CID 171331002

IUPAC[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1[C@H]2CNC[C@@H]12)N1CC[C@](O)(c2ccccc2)[C@H](N2CCOCC2)C1
InChIInChI=1S/C21H29N3O3.2ClH/c25-20(19-16-12-22-13-17(16)19)24-7-6-21(26,15-4-2-1-3-5-15)18(14-24)23-8-10-27-11-9-23;;/h1-5,16-19,22,26H,6-14H2;2*1H/t16-,17+,18-,19?,21+;;/m1../s1
InChIKeyLXLHMALEAZAPBN-DNVLZGNJSA-N
MW444.40 g/mol
LogP1.12
Rot. Bonds3

About [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride

[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride (PubChem CID 171331002) has the molecular formula C21H31Cl2N3O3 and a molecular weight of 444.40 g/mol. Its IUPAC name is [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride
PubChem CID171331002
Molecular FormulaC21H31Cl2N3O3
Molecular Weight444.40 g/mol
Exact Mass443.17
IUPAC Name[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1[C@H]2CNC[C@@H]12)N1CC[C@](O)(c2ccccc2)[C@H](N2CCOCC2)C1
InChIInChI=1S/C21H29N3O3.2ClH/c25-20(19-16-12-22-13-17(16)19)24-7-6-21(26,15-4-2-1-3-5-15)18(14-24)23-8-10-27-11-9-23;;/h1-5,16-19,22,26H,6-14H2;2*1H/t16-,17+,18-,19?,21+;;/m1../s1
InChIKeyLXLHMALEAZAPBN-DNVLZGNJSA-N
XLogP1.12
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

1-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]ethanone
CID 169412914
formic acid;1-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 171712344
furan-2-yl-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 156602389
(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 156601702
1-(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)-2-methoxyethanone
CID 156601705
[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 99768097
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170512633
(3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid
CID 67332578
1-cyclopropyl-3-[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidine-1-carbonyl]-4-methylpyridin-2-one
CID 172661366
formic acid;[(3R,4S)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 171710004
4-morpholin-4-yl-4-phenyl-N-propylpiperidine-1-carboxamide
CID 110637882
1-phenyl-2-pyrrolidin-1-ylcyclopentan-1-ol
CID 20569063

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride (CID 171331002) is [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(C1[C@H]2CNC[C@@H]12)N1CC[C@](O)(c2ccccc2)[C@H](N2CCOCC2)C1.
What is the InChIKey of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride?
The InChIKey is LXLHMALEAZAPBN-DNVLZGNJSA-N. The full InChI is InChI=1S/C21H29N3O3.2ClH/c25-20(19-16-12-22-13-17(16)19)24-7-6-21(26,15-4-2-1-3-5-15)18(14-24)23-8-10-27-11-9-23;;/h1-5,16-19,22,26H,6-14H2;2*1H/t16-,17+,18-,19?,21+;;/m1../s1.
What are the key properties of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride?
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride has a molecular weight of 444.40 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(3R,4S)-4-hydroxy-3-morpholin-4-yl-4-phenylpiperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 171331002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).