3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C30H36F2N6O2 — CID 176681971

About 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 176681971) has the molecular formula C30H36F2N6O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 176681971
• Molecular Formula: C30H36F2N6O2
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.29
• IUPAC Name: 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: CN[C@@H]1CCN(C(=O)N2CCN(Cc3cnc4ccccn4c3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1
• InChI: InChI=1S/C30H36F2N6O2/c1-33-23-9-13-37(26(17-23)24-16-22(31)7-8-25(24)32)29(40)35-14-15-36(30(20-35)10-3-4-11-30)19-21-18-34-27-6-2-5-12-38(27)28(21)39/h2,5-8,12,16,18,23,26,33H,3-4,9-11,13-15,17,19-20H2,1H3/t23-,26+/m1/s1
• InChIKey: XJMGBSLOJVZOLZ-BVAGGSTKSA-N
• XLogP: 3.95
• TPSA: 73.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 176681971) is 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is CN[C@@H]1CCN(C(=O)N2CCN(Cc3cnc4ccccn4c3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1.

What is the InChIKey of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is XJMGBSLOJVZOLZ-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H36F2N6O2/c1-33-23-9-13-37(26(17-23)24-16-22(31)7-8-25(24)32)29(40)35-14-15-36(30(20-35)10-3-4-11-30)19-21-18-34-27-6-2-5-12-38(27)28(21)39/h2,5-8,12,16,18,23,26,33H,3-4,9-11,13-15,17,19-20H2,1H3/t23-,26+/m1/s1.

What are the key properties of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?

3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 550.65 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 176681971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).