1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one

C24H27NO3 — CID 99883658

IUPAC1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2[C@H]3CC=C[C@H]2CC3)cc1OCc1ccccc1
InChIInChI=1S/C24H27NO3/c1-27-22-14-10-18(16-23(22)28-17-19-6-3-2-4-7-19)11-15-24(26)25-20-8-5-9-21(25)13-12-20/h2-8,10,14,16,20-21H,9,11-13,15,17H2,1H3/t20-,21-/m0/s1
InChIKeyIUFUUMFVSBNUAE-SFTDATJTSA-N
MW377.48 g/mol
LogP4.53
Rot. Bonds7

About 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one

1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one (PubChem CID 99883658) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
PubChem CID99883658
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2[C@H]3CC=C[C@H]2CC3)cc1OCc1ccccc1
InChIInChI=1S/C24H27NO3/c1-27-22-14-10-18(16-23(22)28-17-19-6-3-2-4-7-19)11-15-24(26)25-20-8-5-9-21(25)13-12-20/h2-8,10,14,16,20-21H,9,11-13,15,17H2,1H3/t20-,21-/m0/s1
InChIKeyIUFUUMFVSBNUAE-SFTDATJTSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
3-[(3R)-1-[3-(4-methoxy-3-phenylmethoxyphenyl)propanoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727649
1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one
CID 71376113
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
benzyl N-[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566561
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-phenylacetamide
CID 108551307

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one?
The IUPAC name of 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one (CID 99883658) is 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2[C@H]3CC=C[C@H]2CC3)cc1OCc1ccccc1.
What is the InChIKey of 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one?
The InChIKey is IUFUUMFVSBNUAE-SFTDATJTSA-N. The full InChI is InChI=1S/C24H27NO3/c1-27-22-14-10-18(16-23(22)28-17-19-6-3-2-4-7-19)11-15-24(26)25-20-8-5-9-21(25)13-12-20/h2-8,10,14,16,20-21H,9,11-13,15,17H2,1H3/t20-,21-/m0/s1.
What are the key properties of 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one?
1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one has a molecular weight of 377.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 99883658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).