methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C28H36FN5O3 — CID 59985468

About methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 59985468) has the molecular formula C28H36FN5O3 and a molecular weight of 509.63 g/mol. Its IUPAC name is methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 59985468
• Molecular Formula: C28H36FN5O3
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.28
• IUPAC Name: methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• SMILES: COC(=O)N1CCc2nc(C)n(C3CC4N(CC[C@H](NC(C)=O)c5cccc(F)c5)C5CCC54C3)c2C1
• InChI: InChI=1S/C28H36FN5O3/c1-17-30-23-8-11-32(27(36)37-3)16-24(23)34(17)21-14-26-28(15-21)10-7-25(28)33(26)12-9-22(31-18(2)35)19-5-4-6-20(29)13-19/h4-6,13,21-22,25-26H,7-12,14-16H2,1-3H3,(H,31,35)/t21?,22-,25?,26?,28?/m0/s1
• InChIKey: RYZQDKXZPVKOKB-QPSIZLLLSA-N
• XLogP: 3.89
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 59985468) is methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is COC(=O)N1CCc2nc(C)n(C3CC4N(CC[C@H](NC(C)=O)c5cccc(F)c5)C5CCC54C3)c2C1.

What is the InChIKey of methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The InChIKey is RYZQDKXZPVKOKB-QPSIZLLLSA-N. The full InChI is InChI=1S/C28H36FN5O3/c1-17-30-23-8-11-32(27(36)37-3)16-24(23)34(17)21-14-26-28(15-21)10-7-25(28)33(26)12-9-22(31-18(2)35)19-5-4-6-20(29)13-19/h4-6,13,21-22,25-26H,7-12,14-16H2,1-3H3,(H,31,35)/t21?,22-,25?,26?,28?/m0/s1.

What are the key properties of methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-5-azatricyclo[4.3.0.01,4]nonan-8-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 59985468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).