3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

C33H40FN5O2 — CID 165142209

About 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 165142209) has the molecular formula C33H40FN5O2 and a molecular weight of 557.71 g/mol. Its IUPAC name is 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• PubChem CID: 165142209
• Molecular Formula: C33H40FN5O2
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.32
• IUPAC Name: 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• SMILES: CN[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C33H40FN5O2/c1-35-28-13-17-39(30(19-28)25-10-7-11-27(34)18-25)32(41)37-16-12-26(33(22-37)14-5-6-15-33)21-38-23-36-29(20-31(38)40)24-8-3-2-4-9-24/h2-4,7-11,18,20,23,26,28,30,35H,5-6,12-17,19,21-22H2,1H3/t26-,28+,30-/m0/s1
• InChIKey: XPHDUOQVEOVIND-ZFOGOZASSA-N
• XLogP: 5.48
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The IUPAC name of 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 165142209) is 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

What is the SMILES notation for 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The canonical SMILES for 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is CN[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2cccc(F)c2)C1.

What is the InChIKey of 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The InChIKey is XPHDUOQVEOVIND-ZFOGOZASSA-N. The full InChI is InChI=1S/C33H40FN5O2/c1-35-28-13-17-39(30(19-28)25-10-7-11-27(34)18-25)32(41)37-16-12-26(33(22-37)14-5-6-15-33)21-38-23-36-29(20-31(38)40)24-8-3-2-4-9-24/h2-4,7-11,18,20,23,26,28,30,35H,5-6,12-17,19,21-22H2,1H3/t26-,28+,30-/m0/s1.

What are the key properties of 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 557.71 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 165142209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).