4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid

C26H32ClN5O5 — CID 139370605

IUPAC4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(Cl)cc3=O)C3(CCCC3)C2)C(c2ccccc2)C1
InChIInChI=1S/C26H32ClN5O5/c27-21-14-22(33)31(18-28-21)17-26(37)10-11-30(16-25(26)8-4-5-9-25)23(34)32-13-12-29(24(35)36)15-20(32)19-6-2-1-3-7-19/h1-3,6-7,14,18,20,37H,4-5,8-13,15-17H2,(H,35,36)
InChIKeyJLIRCCSMXGFRBU-UHFFFAOYSA-N
MW530.03 g/mol
LogP3.05
Rot. Bonds3

About 4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid

4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid (PubChem CID 139370605) has the molecular formula C26H32ClN5O5 and a molecular weight of 530.03 g/mol. Its IUPAC name is 4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
PubChem CID139370605
Molecular FormulaC26H32ClN5O5
Molecular Weight530.03 g/mol
Exact Mass529.21
IUPAC Name4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(Cl)cc3=O)C3(CCCC3)C2)C(c2ccccc2)C1
InChIInChI=1S/C26H32ClN5O5/c27-21-14-22(33)31(18-28-21)17-26(37)10-11-30(16-25(26)8-4-5-9-25)23(34)32-13-12-29(24(35)36)15-20(32)19-6-2-1-3-7-19/h1-3,6-7,14,18,20,37H,4-5,8-13,15-17H2,(H,35,36)
InChIKeyJLIRCCSMXGFRBU-UHFFFAOYSA-N
XLogP3.05
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

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-(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
(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
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
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 139370033
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-[[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
6-chloro-3-[[10-hydroxy-7-(3-phenylpropanoyl)-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 157339146
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-thiophen-2-ylpyrimidin-4-one
CID 146627488
10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid
CID 139369941
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
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 4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The IUPAC name of 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) is 4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)N2CCC(O)(Cn3cnc(Cl)cc3=O)C3(CCCC3)C2)C(c2ccccc2)C1.
What is the InChIKey of 4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
The InChIKey is JLIRCCSMXGFRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O5/c27-21-14-22(33)31(18-28-21)17-26(37)10-11-30(16-25(26)8-4-5-9-25)23(34)32-13-12-29(24(35)36)15-20(32)19-6-2-1-3-7-19/h1-3,6-7,14,18,20,37H,4-5,8-13,15-17H2,(H,35,36).
What are the key properties of 4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid?
4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid has a molecular weight of 530.03 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylic acid is sourced from PubChem (CID 139370605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).