N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

C22H31NO3 — CID 125012125

IUPACN-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(OC)c4)OCC[C@@]31C2
InChIInChI=1S/C22H31NO3/c1-5-18(24)23-20-21(2,3)15-12-17-19(26-10-9-22(17,20)13-15)14-7-6-8-16(11-14)25-4/h6-8,11,15,17,19-20H,5,9-10,12-13H2,1-4H3,(H,23,24)/t15-,17-,19-,20-,22-/m1/s1
InChIKeyVVFIIRIIUQTAQX-XSGQZRFPSA-N
MW357.49 g/mol
LogP4.10
Rot. Bonds4

About N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 125012125) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID125012125
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC NameN-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(OC)c4)OCC[C@@]31C2
InChIInChI=1S/C22H31NO3/c1-5-18(24)23-20-21(2,3)15-12-17-19(26-10-9-22(17,20)13-15)14-7-6-8-16(11-14)25-4/h6-8,11,15,17,19-20H,5,9-10,12-13H2,1-4H3,(H,23,24)/t15-,17-,19-,20-,22-/m1/s1
InChIKeyVVFIIRIIUQTAQX-XSGQZRFPSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5S,6S,8R,10S)-5-(4-fluoro-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134385
N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124961876
N-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
CID 125018618
N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134381
N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124942670
N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124998116
N-[(5S,6S,8R,10S)-5-(2-fluoro-4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
CID 110134454
N-[(5S,6S,8R,10S)-5-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 155984033
N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
CID 125000438
N-[(1S,5S,6S,8R,10S)-5-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124991855
N-[(1S,5S,6S,8R,10S)-5-(3,4-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 124981597
N-[(1S,5S,6S,8R,10R)-5-(2-hydroxy-5-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 124996654

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 125012125) is N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is CCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(OC)c4)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is VVFIIRIIUQTAQX-XSGQZRFPSA-N. The full InChI is InChI=1S/C22H31NO3/c1-5-18(24)23-20-21(2,3)15-12-17-19(26-10-9-22(17,20)13-15)14-7-6-8-16(11-14)25-4/h6-8,11,15,17,19-20H,5,9-10,12-13H2,1-4H3,(H,23,24)/t15-,17-,19-,20-,22-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 357.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10R)-5-(3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 125012125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).