[(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

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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).