1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one

C28H36N2O2 — CID 69368253

IUPAC1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one
SMILESCN(CC1C2CN(Cc3ccccc3)CC21)C(O)(C(=O)CC1CCCC1)c1ccccc1
InChIInChI=1S/C28H36N2O2/c1-29(18-24-25-19-30(20-26(24)25)17-22-12-4-2-5-13-22)28(32,23-14-6-3-7-15-23)27(31)16-21-10-8-9-11-21/h2-7,12-15,21,24-26,32H,8-11,16-20H2,1H3
InChIKeyCDHGLBUMWKJPJC-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.29
Rot. Bonds9

About 1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one

1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one (PubChem CID 69368253) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one
PubChem CID69368253
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one
SMILESCN(CC1C2CN(Cc3ccccc3)CC21)C(O)(C(=O)CC1CCCC1)c1ccccc1
InChIInChI=1S/C28H36N2O2/c1-29(18-24-25-19-30(20-26(24)25)17-22-12-4-2-5-13-22)28(32,23-14-6-3-7-15-23)27(31)16-21-10-8-9-11-21/h2-7,12-15,21,24-26,32H,8-11,16-20H2,1H3
InChIKeyCDHGLBUMWKJPJC-UHFFFAOYSA-N
XLogP4.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride
CID 25120361
1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
CID 136581394
N-[1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-cyclopentylacetamide
CID 171142033
N-[(1-benzylpyrrolidin-3-yl)methyl]-2-cyclopentyl-2-hydroxy-N-methyl-2-phenylacetamide
CID 11697139
N-[[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-cyclopentyl-2-hydroxy-2-(3-methylphenyl)acetamide
CID 69313493
2-cyclohexyl-2-hydroxy-N-[[3-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 11201313
N-[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
CID 68905775
(2S)-2-cyclopentyl-2-hydroxy-N-[[3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 69309714
N-[[(5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-3-methyl-2-phenylbutanamide
CID 69437634
[(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 98160357
N-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-2-hydroxy-2-(4-methylphenyl)-2-phenylacetamide
CID 11487138

Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one?
The IUPAC name of 1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one (CID 69368253) is 1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one.
What is the SMILES notation for 1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one?
The canonical SMILES for 1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one is CN(CC1C2CN(Cc3ccccc3)CC21)C(O)(C(=O)CC1CCCC1)c1ccccc1.
What is the InChIKey of 1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one?
The InChIKey is CDHGLBUMWKJPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-29(18-24-25-19-30(20-26(24)25)17-22-12-4-2-5-13-22)28(32,23-14-6-3-7-15-23)27(31)16-21-10-8-9-11-21/h2-7,12-15,21,24-26,32H,8-11,16-20H2,1H3.
What are the key properties of 1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one?
1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one has a molecular weight of 432.61 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl-methylamino]-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-one is sourced from PubChem (CID 69368253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).