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

C25H33N3O2 — CID 124976363

IUPACN-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-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(Cn5cccn5)cc4)OCC[C@@]31C2
InChIInChI=1S/C25H33N3O2/c1-4-21(29)27-23-24(2,3)19-14-20-22(30-13-10-25(20,23)15-19)18-8-6-17(7-9-18)16-28-12-5-11-26-28/h5-9,11-12,19-20,22-23H,4,10,13-16H2,1-3H3,(H,27,29)/t19-,20-,22-,23+,25-/m1/s1
InChIKeyLEYRKVCHTVFVBF-AVVQQZOASA-N
MW407.56 g/mol
LogP4.34
Rot. Bonds5

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

N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 124976363) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-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-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID124976363
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-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(Cn5cccn5)cc4)OCC[C@@]31C2
InChIInChI=1S/C25H33N3O2/c1-4-21(29)27-23-24(2,3)19-14-20-22(30-13-10-25(20,23)15-19)18-8-6-17(7-9-18)16-28-12-5-11-26-28/h5-9,11-12,19-20,22-23H,4,10,13-16H2,1-3H3,(H,27,29)/t19-,20-,22-,23+,25-/m1/s1
InChIKeyLEYRKVCHTVFVBF-AVVQQZOASA-N
XLogP4.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-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-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 124976363) is N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-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-(pyrazol-1-ylmethyl)phenyl]-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-(pyrazol-1-ylmethyl)phenyl]-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(Cn5cccn5)cc4)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is LEYRKVCHTVFVBF-AVVQQZOASA-N. The full InChI is InChI=1S/C25H33N3O2/c1-4-21(29)27-23-24(2,3)19-14-20-22(30-13-10-25(20,23)15-19)18-8-6-17(7-9-18)16-28-12-5-11-26-28/h5-9,11-12,19-20,22-23H,4,10,13-16H2,1-3H3,(H,27,29)/t19-,20-,22-,23+,25-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 407.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 124976363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).