N-[(1S)-3-[3-[2-methyl-5-[2-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azetidin-3-yl]acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide

C41H60N6O6 — CID 176954287

About N-[(1S)-3-[3-[2-methyl-5-[2-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azetidin-3-yl]acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide

N-[(1S)-3-[3-[2-methyl-5-[2-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azetidin-3-yl]acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide (PubChem CID 176954287) has the molecular formula C41H60N6O6 and a molecular weight of 732.97 g/mol. Its IUPAC name is N-[(1S)-3-[3-[2-methyl-5-[2-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azetidin-3-yl]acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[3-[2-methyl-5-[2-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azetidin-3-yl]acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
• PubChem CID: 176954287
• Molecular Formula: C41H60N6O6
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.46
• IUPAC Name: N-[(1S)-3-[3-[2-methyl-5-[2-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azetidin-3-yl]acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
• SMILES: C#CCOCCOCCOCCOCCN1CC(CC(=O)N2CCc3c(nc(C)n3C3CC4CCC(C3)N4CC[C@H](NC(C)=O)c3ccccc3)C2)C1
• InChI: InChI=1S/C41H60N6O6/c1-4-17-50-19-21-52-23-24-53-22-20-51-18-16-44-28-33(29-44)25-41(49)45-14-13-40-39(30-45)42-31(2)47(40)37-26-35-10-11-36(27-37)46(35)15-12-38(43-32(3)48)34-8-6-5-7-9-34/h1,5-9,33,35-38H,10-30H2,2-3H3,(H,43,48)/t35?,36?,37?,38-/m0/s1
• InChIKey: JDFPOUNBOMWAOZ-FIUDAGRWSA-N
• XLogP: 3.53
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-3-[3-[2-methyl-5-[2-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azetidin-3-yl]acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide (CID 176954287) is N-[(1S)-3-[3-[2-methyl-5-[2-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azetidin-3-yl]acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide.

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

The canonical SMILES for N-[(1S)-3-[3-[2-methyl-5-[2-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azetidin-3-yl]acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide is C#CCOCCOCCOCCOCCN1CC(CC(=O)N2CCc3c(nc(C)n3C3CC4CCC(C3)N4CC[C@H](NC(C)=O)c3ccccc3)C2)C1.

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

The InChIKey is JDFPOUNBOMWAOZ-FIUDAGRWSA-N. The full InChI is InChI=1S/C41H60N6O6/c1-4-17-50-19-21-52-23-24-53-22-20-51-18-16-44-28-33(29-44)25-41(49)45-14-13-40-39(30-45)42-31(2)47(40)37-26-35-10-11-36(27-37)46(35)15-12-38(43-32(3)48)34-8-6-5-7-9-34/h1,5-9,33,35-38H,10-30H2,2-3H3,(H,43,48)/t35?,36?,37?,38-/m0/s1.

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

N-[(1S)-3-[3-[2-methyl-5-[2-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azetidin-3-yl]acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide has a molecular weight of 732.97 g/mol, XLogP of 3.53, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[3-[2-methyl-5-[2-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]azetidin-3-yl]acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide is sourced from PubChem (CID 176954287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).