N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

C26H35N3O2 — CID 110134480

IUPACN-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Cn5cccn5)cc4)OCCC31C2
InChIInChI=1S/C26H35N3O2/c1-17(2)23(30)28-24-25(3,4)20-14-21-22(31-13-10-26(21,24)15-20)19-8-6-18(7-9-19)16-29-12-5-11-27-29/h5-9,11-12,17,20-22,24H,10,13-16H2,1-4H3,(H,28,30)/t20-,21-,22-,24+,26?/m1/s1
InChIKeyVOFBCYWYAFYPBG-JDTCUODQSA-N
MW421.59 g/mol
LogP4.59
Rot. Bonds5

About N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (PubChem CID 110134480) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
PubChem CID110134480
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Cn5cccn5)cc4)OCCC31C2
InChIInChI=1S/C26H35N3O2/c1-17(2)23(30)28-24-25(3,4)20-14-21-22(31-13-10-26(21,24)15-20)19-8-6-18(7-9-19)16-29-12-5-11-27-29/h5-9,11-12,17,20-22,24H,10,13-16H2,1-4H3,(H,28,30)/t20-,21-,22-,24+,26?/m1/s1
InChIKeyVOFBCYWYAFYPBG-JDTCUODQSA-N
XLogP4.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide with MolForge

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Related Compounds

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
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
N-[(5S,6S,8R,10S)-5-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 155984033
N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(4-pyrazol-1-ylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
CID 110134431
N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
CID 110134291
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
N-[(1S,5S,6S,8R,10S)-5-[2-[3-(dimethylamino)propoxy]phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
CID 125005793
N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124961876
N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(4-methylphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
CID 124947196
N-[(1S,5S,6S,8R,10S)-5-(3,4-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 124981597
N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124998116
N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110134381

Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (CID 110134480) is N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Cn5cccn5)cc4)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The InChIKey is VOFBCYWYAFYPBG-JDTCUODQSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-17(2)23(30)28-24-25(3,4)20-14-21-22(31-13-10-26(21,24)15-20)19-8-6-18(7-9-19)16-29-12-5-11-27-29/h5-9,11-12,17,20-22,24H,10,13-16H2,1-4H3,(H,28,30)/t20-,21-,22-,24+,26?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide has a molecular weight of 421.59 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-[4-(pyrazol-1-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is sourced from PubChem (CID 110134480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).