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

C31H42FN5O3 — CID 162711665

IUPAC6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(C3CCC(F)CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIInChI=1S/C31H42FN5O3/c32-25-10-8-23(9-11-25)26-18-28(38)36(22-34-26)21-31(40)14-16-35(20-30(31)12-4-5-13-30)29(39)37-17-15-33-19-27(37)24-6-2-1-3-7-24/h1-3,6-7,18,22-23,25,27,33,40H,4-5,8-17,19-21H2/t23?,25?,27-,31+/m0/s1
InChIKeyVQZXGHLGVYZHCC-TWIDNTEPSA-N
MW551.71 g/mol
LogP4.00
Rot. Bonds4

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

6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (PubChem CID 162711665) has the molecular formula C31H42FN5O3 and a molecular weight of 551.71 g/mol. Its IUPAC name is 6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
PubChem CID162711665
Molecular FormulaC31H42FN5O3
Molecular Weight551.71 g/mol
Exact Mass551.33
IUPAC Name6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(C3CCC(F)CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIInChI=1S/C31H42FN5O3/c32-25-10-8-23(9-11-25)26-18-28(38)36(22-34-26)21-31(40)14-16-35(20-30(31)12-4-5-13-30)29(39)37-17-15-33-19-27(37)24-6-2-1-3-7-24/h1-3,6-7,18,22-23,25,27,33,40H,4-5,8-17,19-21H2/t23?,25?,27-,31+/m0/s1
InChIKeyVQZXGHLGVYZHCC-TWIDNTEPSA-N
XLogP4.00
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-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-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (CID 162711665) is 6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(C3CCC(F)CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1.
What is the InChIKey of 6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The InChIKey is VQZXGHLGVYZHCC-TWIDNTEPSA-N. The full InChI is InChI=1S/C31H42FN5O3/c32-25-10-8-23(9-11-25)26-18-28(38)36(22-34-26)21-31(40)14-16-35(20-30(31)12-4-5-13-30)29(39)37-17-15-33-19-27(37)24-6-2-1-3-7-24/h1-3,6-7,18,22-23,25,27,33,40H,4-5,8-17,19-21H2/t23?,25?,27-,31+/m0/s1.
What are the key properties of 6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one has a molecular weight of 551.71 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorocyclohexyl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 162711665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).