[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate

C40H45N5O7S — CID 145196373

About [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate

[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 145196373) has the molecular formula C40H45N5O7S and a molecular weight of 739.90 g/mol. Its IUPAC name is [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate
• PubChem CID: 145196373
• Molecular Formula: C40H45N5O7S
• Molecular Weight: 739.90 g/mol
• Exact Mass: 739.30
• IUPAC Name: [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate
• SMILES: CN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(C(=O)N2CCC(C(=O)O[C@]34CN5CCC3C4C5)(c3ccccc3)CC2)s1
• InChI: InChI=1S/C40H45N5O7S/c1-43(18-5-17-41-22-31(47)26-8-10-30(46)35-27(26)9-13-34(48)42-35)36(49)32-11-12-33(53-32)37(50)45-20-15-39(16-21-45,25-6-3-2-4-7-25)38(51)52-40-24-44-19-14-28(40)29(40)23-44/h2-4,6-13,28-29,31,41,46-47H,5,14-24H2,1H3,(H,42,48)/t28?,29?,31-,40+/m0/s1
• InChIKey: KPJDDWHHIGDUHR-HOYDSRJBSA-N
• XLogP: 3.50
• TPSA: 155.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.90
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate?

The IUPAC name of [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate (CID 145196373) is [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate.

What is the SMILES notation for [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate?

The canonical SMILES for [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate is CN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(C(=O)N2CCC(C(=O)O[C@]34CN5CCC3C4C5)(c3ccccc3)CC2)s1.

What is the InChIKey of [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate?

The InChIKey is KPJDDWHHIGDUHR-HOYDSRJBSA-N. The full InChI is InChI=1S/C40H45N5O7S/c1-43(18-5-17-41-22-31(47)26-8-10-30(46)35-27(26)9-13-34(48)42-35)36(49)32-11-12-33(53-32)37(50)45-20-15-39(16-21-45,25-6-3-2-4-7-25)38(51)52-40-24-44-19-14-28(40)29(40)23-44/h2-4,6-13,28-29,31,41,46-47H,5,14-24H2,1H3,(H,42,48)/t28?,29?,31-,40+/m0/s1.

What are the key properties of [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate?

[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 739.90 g/mol, XLogP of 3.50, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl] 1-[5-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 145196373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).