methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

C21H25N5O5 — CID 56852081

IUPACmethyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CC(=O)N(OC)C12CCN(C(=O)Cc1nc(-c3ccccc3)n[nH]1)CC2
InChIInChI=1S/C21H25N5O5/c1-30-20(29)15-12-18(28)26(31-2)21(15)8-10-25(11-9-21)17(27)13-16-22-19(24-23-16)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,22,23,24)
InChIKeyQQHKLXLYVQKKKP-UHFFFAOYSA-N
MW427.46 g/mol
LogP0.96
Rot. Bonds5

About methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 56852081) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID56852081
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Namemethyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CC(=O)N(OC)C12CCN(C(=O)Cc1nc(-c3ccccc3)n[nH]1)CC2
InChIInChI=1S/C21H25N5O5/c1-30-20(29)15-12-18(28)26(31-2)21(15)8-10-25(11-9-21)17(27)13-16-22-19(24-23-16)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,22,23,24)
InChIKeyQQHKLXLYVQKKKP-UHFFFAOYSA-N
XLogP0.96
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687356
methyl (4S)-1-(2-methoxyethoxy)-2-oxo-8-(4-phenylbenzoyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 95715065
methyl (4S)-1-ethoxy-2-oxo-8-(4-oxo-4-phenylbutanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 95715385
methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 56855600
methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 56852137
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone
CID 50980189
2-[3-[4-(methylamino)phenyl]-1H-1,2,4-triazol-5-yl]-1-piperidin-1-ylethanone
CID 143877241
methyl 8-(cyclopropylmethyl)-2-oxo-1-phenylmethoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687267
methyl 8-[(2-chlorophenyl)methyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687335
1-methoxy-8-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
CID 56855930
methyl 2-oxo-1-phenylmethoxy-8-(quinolin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687351
methyl (4R)-2-oxo-1-phenylmethoxy-8-(quinolin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 95708997

Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 56852081) is methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate is COC(=O)C1CC(=O)N(OC)C12CCN(C(=O)Cc1nc(-c3ccccc3)n[nH]1)CC2.
What is the InChIKey of methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is QQHKLXLYVQKKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-30-20(29)15-12-18(28)26(31-2)21(15)8-10-25(11-9-21)17(27)13-16-22-19(24-23-16)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 56852081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).