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

C23H33NO3 — CID 125018618

IUPACN-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)cc4)OCC[C@@]31C2
InChIInChI=1S/C23H33NO3/c1-5-6-19(25)24-21-22(2,3)16-13-18-20(27-12-11-23(18,21)14-16)15-7-9-17(26-4)10-8-15/h7-10,16,18,20-21H,5-6,11-14H2,1-4H3,(H,24,25)/t16-,18-,20-,21-,23-/m1/s1
InChIKeyXQEJWAGKHZWFJU-DDRMBWNKSA-N
MW371.52 g/mol
LogP4.49
Rot. Bonds5

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

N-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide (PubChem CID 125018618) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
PubChem CID125018618
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC NameN-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)cc4)OCC[C@@]31C2
InChIInChI=1S/C23H33NO3/c1-5-6-19(25)24-21-22(2,3)16-13-18-20(27-12-11-23(18,21)14-16)15-7-9-17(26-4)10-8-15/h7-10,16,18,20-21H,5-6,11-14H2,1-4H3,(H,24,25)/t16-,18-,20-,21-,23-/m1/s1
InChIKeyXQEJWAGKHZWFJU-DDRMBWNKSA-N
XLogP4.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The IUPAC name of 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) is N-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is CCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)cc4)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The InChIKey is XQEJWAGKHZWFJU-DDRMBWNKSA-N. The full InChI is InChI=1S/C23H33NO3/c1-5-6-19(25)24-21-22(2,3)16-13-18-20(27-12-11-23(18,21)14-16)15-7-9-17(26-4)10-8-15/h7-10,16,18,20-21H,5-6,11-14H2,1-4H3,(H,24,25)/t16-,18-,20-,21-,23-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
N-[(1S,5S,6S,8R,10R)-5-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide has a molecular weight of 371.52 g/mol, XLogP of 4.49, 5 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-(4-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is sourced from PubChem (CID 125018618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).