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

C22H31NO2 — CID 124968614

IUPACN-[(1S,5R,6S,8R,10R)-5-benzyl-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](Cc4ccccc4)OCC[C@@]31C2
InChIInChI=1S/C22H31NO2/c1-4-19(24)23-20-21(2,3)16-13-17-18(12-15-8-6-5-7-9-15)25-11-10-22(17,20)14-16/h5-9,16-18,20H,4,10-14H2,1-3H3,(H,23,24)/t16-,17-,18-,20-,22-/m1/s1
InChIKeyJCJZRBYOLYCMOL-MFUCOGHRSA-N
MW341.50 g/mol
LogP3.97
Rot. Bonds4

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

N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 124968614) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID124968614
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC NameN-[(1S,5R,6S,8R,10R)-5-benzyl-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](Cc4ccccc4)OCC[C@@]31C2
InChIInChI=1S/C22H31NO2/c1-4-19(24)23-20-21(2,3)16-13-17-18(12-15-8-6-5-7-9-15)25-11-10-22(17,20)14-16/h5-9,16-18,20H,4,10-14H2,1-3H3,(H,23,24)/t16-,17-,18-,20-,22-/m1/s1
InChIKeyJCJZRBYOLYCMOL-MFUCOGHRSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 124968614) is N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for N-[(1S,5R,6S,8R,10R)-5-benzyl-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](Cc4ccccc4)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is JCJZRBYOLYCMOL-MFUCOGHRSA-N. The full InChI is InChI=1S/C22H31NO2/c1-4-19(24)23-20-21(2,3)16-13-17-18(12-15-8-6-5-7-9-15)25-11-10-22(17,20)14-16/h5-9,16-18,20H,4,10-14H2,1-3H3,(H,23,24)/t16-,17-,18-,20-,22-/m1/s1.
What are the key properties of N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 341.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6S,8R,10R)-5-benzyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 124968614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).