3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide

C20H28N2O — CID 95712844

IUPAC3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)CCN1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1)c1ccccc1
InChIInChI=1S/C20H28N2O/c1-14(15-5-3-2-4-6-15)21-20(23)9-10-22-12-18-16-7-8-17(11-16)19(18)13-22/h2-6,14,16-19H,7-13H2,1H3,(H,21,23)/t14-,16-,17+,18-,19+/m0/s1
InChIKeyWCNOAJCHTVQYLQ-BHNDVYRESA-N
MW312.46 g/mol
LogP3.23
Rot. Bonds5

About 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide

3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 95712844) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide
PubChem CID95712844
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)CCN1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1)c1ccccc1
InChIInChI=1S/C20H28N2O/c1-14(15-5-3-2-4-6-15)21-20(23)9-10-22-12-18-16-7-8-17(11-16)19(18)13-22/h2-6,14,16-19H,7-13H2,1H3,(H,21,23)/t14-,16-,17+,18-,19+/m0/s1
InChIKeyWCNOAJCHTVQYLQ-BHNDVYRESA-N
XLogP3.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-phenylethyl]-3-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95339552
N-[(1S)-1-phenylethyl]-3-(3-piperidin-1-ylazetidin-1-yl)propanamide
CID 124729607
3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(1-phenylethyl)propanamide
CID 24589341
3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(1-phenylethyl)propanamide
CID 24589378
3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide
CID 42930155
N-(1-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24588722
3-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 98761810
3-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 95322646
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57394152
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945639

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide (CID 95712844) is 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide is C[C@H](NC(=O)CCN1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1)c1ccccc1.
What is the InChIKey of 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is WCNOAJCHTVQYLQ-BHNDVYRESA-N. The full InChI is InChI=1S/C20H28N2O/c1-14(15-5-3-2-4-6-15)21-20(23)9-10-22-12-18-16-7-8-17(11-16)19(18)13-22/h2-6,14,16-19H,7-13H2,1H3,(H,21,23)/t14-,16-,17+,18-,19+/m0/s1.
What are the key properties of 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide?
3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 312.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 95712844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).