tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate

C36H44FN5O5 — CID 150904161

IUPACtert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4F)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C36H44FN5O5/c1-34(2,3)47-33(45)39-19-20-42(30(22-39)26-11-5-4-6-12-26)32(44)40-18-17-36(46,35(23-40)15-9-10-16-35)24-41-25-38-29(21-31(41)43)27-13-7-8-14-28(27)37/h4-8,11-14,21,25,30,46H,9-10,15-20,22-24H2,1-3H3/t30-,36+/m0/s1
InChIKeyLAPUJXQZHBHNGA-RYWJPUDZSA-N
MW645.78 g/mol
LogP5.46
Rot. Bonds4

About tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate

tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate (PubChem CID 150904161) has the molecular formula C36H44FN5O5 and a molecular weight of 645.78 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate
PubChem CID150904161
Molecular FormulaC36H44FN5O5
Molecular Weight645.78 g/mol
Exact Mass645.33
IUPAC Nametert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4F)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C36H44FN5O5/c1-34(2,3)47-33(45)39-19-20-42(30(22-39)26-11-5-4-6-12-26)32(44)40-18-17-36(46,35(23-40)15-9-10-16-35)24-41-25-38-29(21-31(41)43)27-13-7-8-14-28(27)37/h4-8,11-14,21,25,30,46H,9-10,15-20,22-24H2,1-3H3/t30-,36+/m0/s1
InChIKeyLAPUJXQZHBHNGA-RYWJPUDZSA-N
XLogP5.46
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (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-carboxylate
CID 151833353
3-(3-fluorophenyl)-4-[10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
CID 139370474
4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
CID 139370605
tert-butyl (10R)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 165141849
(3R)-4-[10-[(6-fluoro-4-oxoquinazolin-3-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
CID 139369972
4-[10-hydroxy-10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
CID 139370569
3-[[7-[(2S,4S)-4-amino-2-phenylpiperidine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627595
3-[[(10S)-7-[2-(3,4-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627507
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one
CID 146627488
tert-butyl 10-hydroxy-10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 151381307
3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)thiomorpholine-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627501
6-(1,3-dihydro-2-benzofuran-5-yl)-3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 146670914

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate (CID 150904161) is tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4F)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate?
The InChIKey is LAPUJXQZHBHNGA-RYWJPUDZSA-N. The full InChI is InChI=1S/C36H44FN5O5/c1-34(2,3)47-33(45)39-19-20-42(30(22-39)26-11-5-4-6-12-26)32(44)40-18-17-36(46,35(23-40)15-9-10-16-35)24-41-25-38-29(21-31(41)43)27-13-7-8-14-28(27)37/h4-8,11-14,21,25,30,46H,9-10,15-20,22-24H2,1-3H3/t30-,36+/m0/s1.
What are the key properties of tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate has a molecular weight of 645.78 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 150904161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).