6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one

C28H36FN5O3 — CID 146670921

About 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one

6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (PubChem CID 146670921) has the molecular formula C28H36FN5O3 and a molecular weight of 509.63 g/mol. Its IUPAC name is 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
• PubChem CID: 146670921
• Molecular Formula: C28H36FN5O3
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.28
• IUPAC Name: 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
• SMILES: O=C(N1CC[C@@](O)(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C28H36FN5O3/c29-22-5-3-4-21(14-22)24-16-30-11-13-34(24)26(36)32-12-10-28(37,27(17-32)8-1-2-9-27)18-33-19-31-23(15-25(33)35)20-6-7-20/h3-5,14-15,19-20,24,30,37H,1-2,6-13,16-18H2/t24-,28+/m0/s1
• InChIKey: ISIMMMMVEOSJSW-RBJSKKJNSA-N
• XLogP: 3.02
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

The IUPAC name of 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (CID 146670921) is 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.

What is the SMILES notation for 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

The canonical SMILES for 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1.

What is the InChIKey of 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

The InChIKey is ISIMMMMVEOSJSW-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H36FN5O3/c29-22-5-3-4-21(14-22)24-16-30-11-13-34(24)26(36)32-12-10-28(37,27(17-32)8-1-2-9-27)18-33-19-31-23(15-25(33)35)20-6-7-20/h3-5,14-15,19-20,24,30,37H,1-2,6-13,16-18H2/t24-,28+/m0/s1.

What are the key properties of 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?

6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one has a molecular weight of 509.63 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 146670921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).