1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate

C37H42N8O6 — CID 159692551

IUPAC1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate
SMILESCC(C)OC(=O)c1cn(Cc2ccc(CN3CCC4(CC4)C3=O)cc2)nn1.O=C(O)c1cn(Cc2ccc(CN3CCC4(CC4)C3=O)cc2)nn1
InChIInChI=1S/C20H24N4O3.C17H18N4O3/c1-14(2)27-18(25)17-13-24(22-21-17)12-16-5-3-15(4-6-16)11-23-10-9-20(7-8-20)19(23)26;22-15(23)14-11-21(19-18-14)10-13-3-1-12(2-4-13)9-20-8-7-17(5-6-17)16(20)24/h3-6,13-14H,7-12H2,1-2H3;1-4,11H,5-10H2,(H,22,23)
InChIKeyMWPFLKJDWYMXLX-UHFFFAOYSA-N
MW694.79 g/mol
LogP3.94
Rot. Bonds11

About 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate

1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate (PubChem CID 159692551) has the molecular formula C37H42N8O6 and a molecular weight of 694.79 g/mol. Its IUPAC name is 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Name1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate
PubChem CID159692551
Molecular FormulaC37H42N8O6
Molecular Weight694.79 g/mol
Exact Mass694.32
IUPAC Name1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate
SMILESCC(C)OC(=O)c1cn(Cc2ccc(CN3CCC4(CC4)C3=O)cc2)nn1.O=C(O)c1cn(Cc2ccc(CN3CCC4(CC4)C3=O)cc2)nn1
InChIInChI=1S/C20H24N4O3.C17H18N4O3/c1-14(2)27-18(25)17-13-24(22-21-17)12-16-5-3-15(4-6-16)11-23-10-9-20(7-8-20)19(23)26;22-15(23)14-11-21(19-18-14)10-13-3-1-12(2-4-13)9-20-8-7-17(5-6-17)16(20)24/h3-6,13-14H,7-12H2,1-2H3;1-4,11H,5-10H2,(H,22,23)
InChIKeyMWPFLKJDWYMXLX-UHFFFAOYSA-N
XLogP3.94
TPSA165.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylate;1-[[4-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]triazole-4-carboxylic acid
CID 158323531
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 83662613
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate
CID 55640899
2-[(4-methoxyphenyl)methyl]-1-oxo-N-propan-2-yl-2,9-diazaspiro[4.5]decane-9-carboxamide
CID 131652331
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074122
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
CID 172906191
1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
CID 62059937
2-benzyl-8-(4-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-1-one
CID 71771055

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate?
The IUPAC name of 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate (CID 159692551) is 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate?
The canonical SMILES for 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate is CC(C)OC(=O)c1cn(Cc2ccc(CN3CCC4(CC4)C3=O)cc2)nn1.O=C(O)c1cn(Cc2ccc(CN3CCC4(CC4)C3=O)cc2)nn1.
What is the InChIKey of 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate?
The InChIKey is MWPFLKJDWYMXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.C17H18N4O3/c1-14(2)27-18(25)17-13-24(22-21-17)12-16-5-3-15(4-6-16)11-23-10-9-20(7-8-20)19(23)26;22-15(23)14-11-21(19-18-14)10-13-3-1-12(2-4-13)9-20-8-7-17(5-6-17)16(20)24/h3-6,13-14H,7-12H2,1-2H3;1-4,11H,5-10H2,(H,22,23).
What are the key properties of 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate?
1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate has a molecular weight of 694.79 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylic acid;propan-2-yl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 159692551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).