3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one

C30H39FN6O4 — CID 163746349

IUPAC3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1COCCN1C(=O)N1CC[C@@](O)(Cn2cnc(-c3ccnn3C)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C30H39FN6O4/c1-4-23(31)8-7-22(2)26-18-41-16-15-37(26)28(39)35-14-12-30(40,29(19-35)10-5-6-11-29)20-36-21-32-24(17-27(36)38)25-9-13-33-34(25)3/h4,7-9,13,17,21,26,40H,2,5-6,10-12,14-16,18-20H2,1,3H3/b8-7-,23-4+/t26-,30+/m0/s1
InChIKeyLMFHIMKEJJRBDG-XNQPWTSHSA-N
MW566.68 g/mol
LogP3.45
Rot. Bonds6

About 3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one

3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (PubChem CID 163746349) has the molecular formula C30H39FN6O4 and a molecular weight of 566.68 g/mol. Its IUPAC name is 3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
PubChem CID163746349
Molecular FormulaC30H39FN6O4
Molecular Weight566.68 g/mol
Exact Mass566.30
IUPAC Name3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1COCCN1C(=O)N1CC[C@@](O)(Cn2cnc(-c3ccnn3C)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C30H39FN6O4/c1-4-23(31)8-7-22(2)26-18-41-16-15-37(26)28(39)35-14-12-30(40,29(19-35)10-5-6-11-29)20-36-21-32-24(17-27(36)38)25-9-13-33-34(25)3/h4,7-9,13,17,21,26,40H,2,5-6,10-12,14-16,18-20H2,1,3H3/b8-7-,23-4+/t26-,30+/m0/s1
InChIKeyLMFHIMKEJJRBDG-XNQPWTSHSA-N
XLogP3.45
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one with MolForge

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Related Compounds

US11807646, Example 205
CID 139375460
US11807646, Example 284
CID 139375488
US11807646, Example 289
CID 139375668
US11807646, Example 224
CID 139375801
US11807646, Example 285
CID 146671359
US11807646, Example 225
CID 153332368
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 156788000
3-[[7-[3-(4-Fluorophenyl)morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
CID 156135412
3-[[7-[3-(4-Fluorophenyl)morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one
CID 156135426
(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-2-oxo-1-pyridinyl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
CID 139369895
(3R)-4-[(10S)-10-hydroxy-10-[[4-(2-methylpyrazol-3-yl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
CID 139370192
3-[(10-Hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one
CID 139375461

Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The IUPAC name of 3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one (CID 163746349) is 3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is C=C(/C=C\C(F)=C/C)[C@@H]1COCCN1C(=O)N1CC[C@@](O)(Cn2cnc(-c3ccnn3C)cc2=O)C2(CCCC2)C1.
What is the InChIKey of 3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
The InChIKey is LMFHIMKEJJRBDG-XNQPWTSHSA-N. The full InChI is InChI=1S/C30H39FN6O4/c1-4-23(31)8-7-22(2)26-18-41-16-15-37(26)28(39)35-14-12-30(40,29(19-35)10-5-6-11-29)20-36-21-32-24(17-27(36)38)25-9-13-33-34(25)3/h4,7-9,13,17,21,26,40H,2,5-6,10-12,14-16,18-20H2,1,3H3/b8-7-,23-4+/t26-,30+/m0/s1.
What are the key properties of 3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one?
3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one has a molecular weight of 566.68 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-7-[(3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]morpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-one is sourced from PubChem (CID 163746349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).