5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

C28H35N5O3 — CID 174283675

About 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (PubChem CID 174283675) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
• PubChem CID: 174283675
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
• SMILES: Cc1ccc(N2C[C@H]3CC[C@@H](C2)N3)cc1C(=O)N[C@H](C)c1cc(OCCO)cc(-c2cnn(C)c2)c1
• InChI: InChI=1S/C28H35N5O3/c1-18-4-7-25(33-16-23-5-6-24(17-33)31-23)13-27(18)28(35)30-19(2)20-10-21(22-14-29-32(3)15-22)12-26(11-20)36-9-8-34/h4,7,10-15,19,23-24,31,34H,5-6,8-9,16-17H2,1-3H3,(H,30,35)/t19-,23-,24+/m1/s1
• InChIKey: UQUXSLIIKPLYAD-FOVJLYNBSA-N
• XLogP: 3.20
• TPSA: 91.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The IUPAC name of 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (CID 174283675) is 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.

What is the SMILES notation for 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The canonical SMILES for 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is Cc1ccc(N2C[C@H]3CC[C@@H](C2)N3)cc1C(=O)N[C@H](C)c1cc(OCCO)cc(-c2cnn(C)c2)c1.

What is the InChIKey of 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The InChIKey is UQUXSLIIKPLYAD-FOVJLYNBSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-18-4-7-25(33-16-23-5-6-24(17-33)31-23)13-27(18)28(35)30-19(2)20-10-21(22-14-29-32(3)15-22)12-26(11-20)36-9-8-34/h4,7,10-15,19,23-24,31,34H,5-6,8-9,16-17H2,1-3H3,(H,30,35)/t19-,23-,24+/m1/s1.

What are the key properties of 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide has a molecular weight of 489.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 174283675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).