[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C36H43FN6O4 — CID 11520204

About [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 11520204) has the molecular formula C36H43FN6O4 and a molecular weight of 642.78 g/mol. Its IUPAC name is [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 11520204
• Molecular Formula: C36H43FN6O4
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.33
• IUPAC Name: [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C36H43FN6O4/c1-23-18-24(19-27-22-38-40-32(23)27)20-31(35(45)42-16-10-28(11-17-42)41-12-3-2-4-13-41)47-36(46)43-14-8-25(9-15-43)29-21-26-6-5-7-30(37)33(26)39-34(29)44/h5-7,18-19,21-22,25,28,31H,2-4,8-17,20H2,1H3,(H,38,40)(H,39,44)/t31-/m1/s1
• InChIKey: VSFVJUGJKGGXCD-WJOKGBTCSA-N
• XLogP: 5.26
• TPSA: 114.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 11520204) is [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.

What is the InChIKey of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

The InChIKey is VSFVJUGJKGGXCD-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H43FN6O4/c1-23-18-24(19-27-22-38-40-32(23)27)20-31(35(45)42-16-10-28(11-17-42)41-12-3-2-4-13-41)47-36(46)43-14-8-25(9-15-43)29-21-26-6-5-7-30(37)33(26)39-34(29)44/h5-7,18-19,21-22,25,28,31H,2-4,8-17,20H2,1H3,(H,38,40)(H,39,44)/t31-/m1/s1.

What are the key properties of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 642.78 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11520204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).