N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide

C21H30N2O3 — CID 154819241

IUPACN-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NC[C@H]1[C@H]2CN(CCO)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H30N2O3/c24-12-11-23-14-18-17(19-9-10-21(18,15-23)26-19)13-22-20(25)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-19,24H,4,7-15H2,(H,22,25)/t17-,18+,19+,21+/m0/s1
InChIKeyVFBGWUYGRWDPCY-QEUVDIPISA-N
MW358.48 g/mol
LogP1.60
Rot. Bonds8

About N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide

N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide (PubChem CID 154819241) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide
PubChem CID154819241
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NC[C@H]1[C@H]2CN(CCO)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H30N2O3/c24-12-11-23-14-18-17(19-9-10-21(18,15-23)26-19)13-22-20(25)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-19,24H,4,7-15H2,(H,22,25)/t17-,18+,19+,21+/m0/s1
InChIKeyVFBGWUYGRWDPCY-QEUVDIPISA-N
XLogP1.60
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide with MolForge

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Related Compounds

2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155497788
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
CID 155939415
2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid
CID 155940485
N-[[(1S,5S,6R,7R)-3-(2-pyridin-3-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155507160
2-methyl-N-[[(1S,5S,6R,7R)-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-imidazole-5-carboxamide
CID 155491652
3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid
CID 155509269
2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid
CID 155508463
N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid
CID 155940343
N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
CID 154817901
N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
CID 171150724
N-[[(1S,5S,6R,7R)-3-[(5-chlorofuran-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
CID 169419841
N-[[(1S,5S,6R,7R)-3-(1H-imidazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
CID 169415958

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide (CID 154819241) is N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide is O=C(CCCc1ccccc1)NC[C@H]1[C@H]2CN(CCO)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide?
The InChIKey is VFBGWUYGRWDPCY-QEUVDIPISA-N. The full InChI is InChI=1S/C21H30N2O3/c24-12-11-23-14-18-17(19-9-10-21(18,15-23)26-19)13-22-20(25)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-19,24H,4,7-15H2,(H,22,25)/t17-,18+,19+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide?
N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide has a molecular weight of 358.48 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide is sourced from PubChem (CID 154819241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).