[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone

C21H24N2O2 — CID 56892541

IUPAC[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
SMILESCN(C)CC1[C@H]2CN(C(=O)c3ccc(-c4ccc(O)cc4)cc3)C[C@@H]12
InChIInChI=1S/C21H24N2O2/c1-22(2)11-18-19-12-23(13-20(18)19)21(25)16-5-3-14(4-6-16)15-7-9-17(24)10-8-15/h3-10,18-20,24H,11-13H2,1-2H3/t18?,19-,20+
InChIKeyXLEADGCMYRAIRH-IHWFROFDSA-N
MW336.44 g/mol
LogP2.94
Rot. Bonds4

About [(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone

[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone (PubChem CID 56892541) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is [(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
PubChem CID56892541
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
SMILESCN(C)CC1[C@H]2CN(C(=O)c3ccc(-c4ccc(O)cc4)cc3)C[C@@H]12
InChIInChI=1S/C21H24N2O2/c1-22(2)11-18-19-12-23(13-20(18)19)21(25)16-5-3-14(4-6-16)15-7-9-17(24)10-8-15/h3-10,18-20,24H,11-13H2,1-2H3/t18?,19-,20+
InChIKeyXLEADGCMYRAIRH-IHWFROFDSA-N
XLogP2.94
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone with MolForge

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Related Compounds

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-hydroxyphenyl)methanone
CID 79411207
1-[2-[3-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl]phenyl]ethanone
CID 119074298
[4-(4-hydroxyphenyl)phenyl]-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 23284910
1H-benzimidazol-2-yl-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 56909563
2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 118795623
[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]-[3-[(dimethylamino)methyl]azetidin-1-yl]methanone
CID 90107661
(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70761967
(3-aminopyrrolidin-1-yl)-(4-hydroxyphenyl)methanone
CID 62067516
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
CID 172672484
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-hydroxyphenyl)methanone
CID 102937683

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone?
The IUPAC name of [(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone (CID 56892541) is [(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone.
What is the SMILES notation for [(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone?
The canonical SMILES for [(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone is CN(C)CC1[C@H]2CN(C(=O)c3ccc(-c4ccc(O)cc4)cc3)C[C@@H]12.
What is the InChIKey of [(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone?
The InChIKey is XLEADGCMYRAIRH-IHWFROFDSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-22(2)11-18-19-12-23(13-20(18)19)21(25)16-5-3-14(4-6-16)15-7-9-17(24)10-8-15/h3-10,18-20,24H,11-13H2,1-2H3/t18?,19-,20+.
What are the key properties of [(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone?
[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone has a molecular weight of 336.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-(4-hydroxyphenyl)phenyl]methanone is sourced from PubChem (CID 56892541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).