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

C53H67ClF2N10O7 — CID 158776000

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

2-chloro-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(3-pyrrolidin-1-ylpropyl)spiro[2-benzofuran-3,4'-piperidine]-1-one;4-fluoro-6-(2-pyrrolidin-1-ylethoxy)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 158776000) has the molecular formula C53H67ClF2N10O7 and a molecular weight of 1029.63 g/mol. Its IUPAC name is 2-chloro-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(3-pyrrolidin-1-ylpropyl)spiro[2-benzofuran-3,4'-piperidine]-1-one;4-fluoro-6-(2-pyrrolidin-1-ylethoxy)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

• Compound Name: 2-chloro-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(3-pyrrolidin-1-ylpropyl)spiro[2-benzofuran-3,4'-piperidine]-1-one;4-fluoro-6-(2-pyrrolidin-1-ylethoxy)spiro[2-benzofuran-3,4'-piperidine]-1-one
• PubChem CID: 158776000
• Molecular Formula: C53H67ClF2N10O7
• Molecular Weight: 1029.63 g/mol
• Exact Mass: 1028.49
• IUPAC Name: 2-chloro-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(3-pyrrolidin-1-ylpropyl)spiro[2-benzofuran-3,4'-piperidine]-1-one;4-fluoro-6-(2-pyrrolidin-1-ylethoxy)spiro[2-benzofuran-3,4'-piperidine]-1-one
• SMILES: CN1CCCc2c1nc(Cl)[nH]c2=O.CN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(CCCN4CCCC4)cc(F)c13)[nH]c2=O.O=C1OC2(CCNCC2)c2c(F)cc(OCCN3CCCC3)cc21
• InChI: InChI=1S/C27H34FN5O3.C18H23FN2O3.C8H10ClN3O/c1-31-10-5-7-19-23(31)29-26(30-24(19)34)33-14-8-27(9-15-33)22-20(25(35)36-27)16-18(17-21(22)28)6-4-13-32-11-2-3-12-32;19-15-12-13(23-10-9-21-7-1-2-8-21)11-14-16(15)18(24-17(14)22)3-5-20-6-4-18;1-12-4-2-3-5-6(12)10-8(9)11-7(5)13/h16-17H,2-15H2,1H3,(H,29,30,34);11-12,20H,1-10H2;2-4H2,1H3,(H,10,11,13)
• InChIKey: IQMAQXQYSZLICX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 181.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.63
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2-chloro-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(3-pyrrolidin-1-ylpropyl)spiro[2-benzofuran-3,4'-piperidine]-1-one;4-fluoro-6-(2-pyrrolidin-1-ylethoxy)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 158776000) is 2-chloro-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(3-pyrrolidin-1-ylpropyl)spiro[2-benzofuran-3,4'-piperidine]-1-one;4-fluoro-6-(2-pyrrolidin-1-ylethoxy)spiro[2-benzofuran-3,4'-piperidine]-1-one.

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

The canonical SMILES for 2-chloro-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(3-pyrrolidin-1-ylpropyl)spiro[2-benzofuran-3,4'-piperidine]-1-one;4-fluoro-6-(2-pyrrolidin-1-ylethoxy)spiro[2-benzofuran-3,4'-piperidine]-1-one is CN1CCCc2c1nc(Cl)[nH]c2=O.CN1CCCc2c1nc(N1CCC3(CC1)OC(=O)c1cc(CCCN4CCCC4)cc(F)c13)[nH]c2=O.O=C1OC2(CCNCC2)c2c(F)cc(OCCN3CCCC3)cc21.

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

The InChIKey is IQMAQXQYSZLICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3.C18H23FN2O3.C8H10ClN3O/c1-31-10-5-7-19-23(31)29-26(30-24(19)34)33-14-8-27(9-15-33)22-20(25(35)36-27)16-18(17-21(22)28)6-4-13-32-11-2-3-12-32;19-15-12-13(23-10-9-21-7-1-2-8-21)11-14-16(15)18(24-17(14)22)3-5-20-6-4-18;1-12-4-2-3-5-6(12)10-8(9)11-7(5)13/h16-17H,2-15H2,1H3,(H,29,30,34);11-12,20H,1-10H2;2-4H2,1H3,(H,10,11,13).

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

2-chloro-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(3-pyrrolidin-1-ylpropyl)spiro[2-benzofuran-3,4'-piperidine]-1-one;4-fluoro-6-(2-pyrrolidin-1-ylethoxy)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 1029.63 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;4-fluoro-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-6-(3-pyrrolidin-1-ylpropyl)spiro[2-benzofuran-3,4'-piperidine]-1-one;4-fluoro-6-(2-pyrrolidin-1-ylethoxy)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 158776000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).