N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide

C₂₈H₃₉N₅O₂ — CID 50992639

About N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide

N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide (PubChem CID 50992639) has the molecular formula C₂₈H₃₉N₅O₂ and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
• PubChem CID: 50992639
• Molecular Formula: C₂₈H₃₉N₅O₂
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.31
• IUPAC Name: N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
• SMILES: CCC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1
• InChI: InChI=1S/C28H39N5O2/c1-4-28(35)31-14-12-26-27(18-31)33(19(2)29-26)24-16-22-10-11-23(17-24)32(22)15-13-25(30-20(3)34)21-8-6-5-7-9-21/h5-9,22-25H,4,10-18H2,1-3H3,(H,30,34)/t22-,23+,24?,25-/m0/s1
• InChIKey: ILBKALWUNNHXFE-NPZNXQLHSA-N
• XLogP: 3.92
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?

The IUPAC name of N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide (CID 50992639) is N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide.

What is the SMILES notation for N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?

The canonical SMILES for N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide is CCC(=O)N1CCc2nc(C)n(C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(C)=O)c3ccccc3)c2C1.

What is the InChIKey of N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?

The InChIKey is ILBKALWUNNHXFE-NPZNXQLHSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-4-28(35)31-14-12-26-27(18-31)33(19(2)29-26)24-16-22-10-11-23(17-24)32(22)15-13-25(30-20(3)34)21-8-6-5-7-9-21/h5-9,22-25H,4,10-18H2,1-3H3,(H,30,34)/t22-,23+,24?,25-/m0/s1.

What are the key properties of N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide?

N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide has a molecular weight of 477.65 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide is sourced from PubChem (CID 50992639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50992639 — identifiers, structure, computed properties (public domain)

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