4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one

C27H35FN6O3 — CID 138594327

About 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one

4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594327) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 138594327
• Molecular Formula: C27H35FN6O3
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.28
• IUPAC Name: 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one
• SMILES: CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCCN4CCCC4)cc(F)c13)[nH]c2=O
• InChI: InChI=1S/C27H35FN6O3/c1-31-9-5-6-19-23(31)29-26(30-24(19)35)34-12-7-27(8-13-34)22-20(28)16-18(17-21(22)32(2)25(27)36)37-15-14-33-10-3-4-11-33/h16-17H,3-15H2,1-2H3,(H,29,30,35)
• InChIKey: LLEDTOVGLYBQOU-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 85.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one (CID 138594327) is 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one is CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCCN4CCCC4)cc(F)c13)[nH]c2=O.

What is the InChIKey of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is LLEDTOVGLYBQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-31-9-5-6-19-23(31)29-26(30-24(19)35)34-12-7-27(8-13-34)22-20(28)16-18(17-21(22)32(2)25(27)36)37-15-14-33-10-3-4-11-33/h16-17H,3-15H2,1-2H3,(H,29,30,35).

What are the key properties of 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one?

4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 510.61 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(2-pyrrolidin-1-ylethoxy)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).