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]-3-hydroxypropanamide

C25H33N3O3 — CID 124941863

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]-3-hydroxypropanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Cn5cccn5)cc4)OCC[C@]3(C2)[C@H]1NC(=O)CCO
InChIInChI=1S/C25H33N3O3/c1-24(2)19-14-20-22(18-6-4-17(5-7-18)16-28-11-3-10-26-28)31-13-9-25(20,15-19)23(24)27-21(30)8-12-29/h3-7,10-11,19-20,22-23,29H,8-9,12-16H2,1-2H3,(H,27,30)/t19-,20-,22-,23+,25-/m1/s1
InChIKeyAQMGYWRYODKJKZ-AVVQQZOASA-N
MW423.56 g/mol
LogP3.31
Rot. Bonds6

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]-3-hydroxypropanamide

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]-3-hydroxypropanamide (PubChem CID 124941863) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 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]-3-hydroxypropanamide.

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]-3-hydroxypropanamide
PubChem CID124941863
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
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]-3-hydroxypropanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Cn5cccn5)cc4)OCC[C@]3(C2)[C@H]1NC(=O)CCO
InChIInChI=1S/C25H33N3O3/c1-24(2)19-14-20-22(18-6-4-17(5-7-18)16-28-11-3-10-26-28)31-13-9-25(20,15-19)23(24)27-21(30)8-12-29/h3-7,10-11,19-20,22-23,29H,8-9,12-16H2,1-2H3,(H,27,30)/t19-,20-,22-,23+,25-/m1/s1
InChIKeyAQMGYWRYODKJKZ-AVVQQZOASA-N
XLogP3.31
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-3-hydroxypropanamide 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-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
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]-3-hydroxypropanamide (CID 124941863) 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]-3-hydroxypropanamide.
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]-3-hydroxypropanamide?
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]-3-hydroxypropanamide is CC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Cn5cccn5)cc4)OCC[C@]3(C2)[C@H]1NC(=O)CCO.
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]-3-hydroxypropanamide?
The InChIKey is AQMGYWRYODKJKZ-AVVQQZOASA-N. The full InChI is InChI=1S/C25H33N3O3/c1-24(2)19-14-20-22(18-6-4-17(5-7-18)16-28-11-3-10-26-28)31-13-9-25(20,15-19)23(24)27-21(30)8-12-29/h3-7,10-11,19-20,22-23,29H,8-9,12-16H2,1-2H3,(H,27,30)/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]-3-hydroxypropanamide?
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]-3-hydroxypropanamide has a molecular weight of 423.56 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-hydroxypropanamide is sourced from PubChem (CID 124941863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).