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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1
InChIInChI=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
InChIKeyISIMMMMVEOSJSW-RBJSKKJNSA-N
MW509.63 g/mol
LogP3.02
Rot. Bonds4

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 Name6-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 CID146670921
Molecular FormulaC28H36FN5O3
Molecular Weight509.63 g/mol
Exact Mass509.28
IUPAC Name6-cyclopropyl-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1
InChIInChI=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
InChIKeyISIMMMMVEOSJSW-RBJSKKJNSA-N
XLogP3.02
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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).

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