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

C22H31NO2 — CID 124979128

IUPACN-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-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](c4ccc(C)cc4)OCC[C@@]31C2
InChIInChI=1S/C22H31NO2/c1-5-18(24)23-20-21(3,4)16-12-17-19(15-8-6-14(2)7-9-15)25-11-10-22(17,20)13-16/h6-9,16-17,19-20H,5,10-13H2,1-4H3,(H,23,24)/t16-,17-,19-,20+,22-/m1/s1
InChIKeyLYUVDQCZWYMZCL-AABFTTDASA-N
MW341.50 g/mol
LogP4.40
Rot. Bonds3

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

N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 124979128) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID124979128
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC NameN-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-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](c4ccc(C)cc4)OCC[C@@]31C2
InChIInChI=1S/C22H31NO2/c1-5-18(24)23-20-21(3,4)16-12-17-19(15-8-6-14(2)7-9-15)25-11-10-22(17,20)13-16/h6-9,16-17,19-20H,5,10-13H2,1-4H3,(H,23,24)/t16-,17-,19-,20+,22-/m1/s1
InChIKeyLYUVDQCZWYMZCL-AABFTTDASA-N
XLogP4.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-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,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 124979128) is N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-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](c4ccc(C)cc4)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is LYUVDQCZWYMZCL-AABFTTDASA-N. The full InChI is InChI=1S/C22H31NO2/c1-5-18(24)23-20-21(3,4)16-12-17-19(15-8-6-14(2)7-9-15)25-11-10-22(17,20)13-16/h6-9,16-17,19-20H,5,10-13H2,1-4H3,(H,23,24)/t16-,17-,19-,20+,22-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 341.50 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 124979128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).