N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide

C27H34N2O2 — CID 69470448

IUPACN-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide
SMILESCC=CCC(O)(C(=O)NCC1C2CCC1CN(Cc1ccccc1)C2)c1ccccc1
InChIInChI=1S/C27H34N2O2/c1-2-3-16-27(31,24-12-8-5-9-13-24)26(30)28-17-25-22-14-15-23(25)20-29(19-22)18-21-10-6-4-7-11-21/h2-13,22-23,25,31H,14-20H2,1H3,(H,28,30)
InChIKeyWHRZLQBFMRSMLI-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.11
Rot. Bonds8

About N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide

N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide (PubChem CID 69470448) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide.

Molecular Properties

Compound NameN-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide
PubChem CID69470448
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC NameN-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide
SMILESCC=CCC(O)(C(=O)NCC1C2CCC1CN(Cc1ccccc1)C2)c1ccccc1
InChIInChI=1S/C27H34N2O2/c1-2-3-16-27(31,24-12-8-5-9-13-24)26(30)28-17-25-22-14-15-23(25)20-29(19-22)18-21-10-6-4-7-11-21/h2-13,22-23,25,31H,14-20H2,1H3,(H,28,30)
InChIKeyWHRZLQBFMRSMLI-UHFFFAOYSA-N
XLogP4.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide with MolForge

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Related Compounds

N-[[(5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-3-methyl-2-phenylbutanamide
CID 69437634
N-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-2-hydroxy-2-(4-methylphenyl)-2-phenylacetamide
CID 11487138
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
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(2S)-2-cyclopentyl-2-hydroxy-N-[[3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 69309714
N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide
CID 10393865
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl N-[(4-tert-butylphenyl)methyl]-N-phenylcarbamate
CID 68969177
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11582875
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
N-[1-benzyl-4-(2,2-dimethylpropanoylamino)pyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 53431992

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide?
The IUPAC name of N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide (CID 69470448) is N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide.
What is the SMILES notation for N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide?
The canonical SMILES for N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide is CC=CCC(O)(C(=O)NCC1C2CCC1CN(Cc1ccccc1)C2)c1ccccc1.
What is the InChIKey of N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide?
The InChIKey is WHRZLQBFMRSMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-2-3-16-27(31,24-12-8-5-9-13-24)26(30)28-17-25-22-14-15-23(25)20-29(19-22)18-21-10-6-4-7-11-21/h2-13,22-23,25,31H,14-20H2,1H3,(H,28,30).
What are the key properties of N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide?
N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide has a molecular weight of 418.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide is sourced from PubChem (CID 69470448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).