N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

C22H32N2O3 — CID 155917324

IUPACN-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
SMILESCCC(=O)NC[C@H]1[C@H]2CN(CCCOCc3ccccc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C22H32N2O3/c1-2-21(25)23-13-18-19-14-24(16-22(19)10-9-20(18)27-22)11-6-12-26-15-17-7-4-3-5-8-17/h3-5,7-8,18-20H,2,6,9-16H2,1H3,(H,23,25)/t18-,19+,20+,22+/m0/s1
InChIKeyVVYASYFPMURVSY-GPQLQYNLSA-N
MW372.51 g/mol
LogP2.60
Rot. Bonds9

About N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (PubChem CID 155917324) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
PubChem CID155917324
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC NameN-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
SMILESCCC(=O)NC[C@H]1[C@H]2CN(CCCOCc3ccccc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C22H32N2O3/c1-2-21(25)23-13-18-19-14-24(16-22(19)10-9-20(18)27-22)11-6-12-26-15-17-7-4-3-5-8-17/h3-5,7-8,18-20H,2,6,9-16H2,1H3,(H,23,25)/t18-,19+,20+,22+/m0/s1
InChIKeyVVYASYFPMURVSY-GPQLQYNLSA-N
XLogP2.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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
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
3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155507751
N-[[(1S,5S,6R,7R)-3-(2-ethoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-difluorobenzamide;formic acid
CID 155938353
N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155509379
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
4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
CID 155499567
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-[(E)-3-phenylprop-2-enyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide
CID 155509045
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide
CID 155508284
N-[[(1S,5S,6R,7R)-3-(4-methylpent-3-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide
CID 155505351

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (CID 155917324) is N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is CCC(=O)NC[C@H]1[C@H]2CN(CCCOCc3ccccc3)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The InChIKey is VVYASYFPMURVSY-GPQLQYNLSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-2-21(25)23-13-18-19-14-24(16-22(19)10-9-20(18)27-22)11-6-12-26-15-17-7-4-3-5-8-17/h3-5,7-8,18-20H,2,6,9-16H2,1H3,(H,23,25)/t18-,19+,20+,22+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide has a molecular weight of 372.51 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is sourced from PubChem (CID 155917324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).