methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

C21H24N4O5 — CID 95711849

IUPACmethyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(OC)C12CCN(C(=O)c1cnn(-c3ccccc3)c1)CC2
InChIInChI=1S/C21H24N4O5/c1-29-20(28)17-12-18(26)25(30-2)21(17)8-10-23(11-9-21)19(27)15-13-22-24(14-15)16-6-4-3-5-7-16/h3-7,13-14,17H,8-12H2,1-2H3/t17-/m1/s1
InChIKeyKIQDSYNBOAWYGA-QGZVFWFLSA-N
MW412.45 g/mol
LogP1.43
Rot. Bonds4

About methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 95711849) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID95711849
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Namemethyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(OC)C12CCN(C(=O)c1cnn(-c3ccccc3)c1)CC2
InChIInChI=1S/C21H24N4O5/c1-29-20(28)17-12-18(26)25(30-2)21(17)8-10-23(11-9-21)19(27)15-13-22-24(14-15)16-6-4-3-5-7-16/h3-7,13-14,17H,8-12H2,1-2H3/t17-/m1/s1
InChIKeyKIQDSYNBOAWYGA-QGZVFWFLSA-N
XLogP1.43
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S)-1-(2-methoxyethoxy)-2-oxo-8-(4-phenylbenzoyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 95715065
(4-aminopiperidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 28742248
azepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 60667576
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
(4-benzhydrylpiperazin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 9041268
methyl (4S)-1-ethoxy-2-oxo-8-(4-oxo-4-phenylbutanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 95715385
[(3R)-3-methylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 81426790
[4-(2-ethoxyphenyl)piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9069026
1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 28742263
methyl 8-(cyclopropylmethyl)-2-oxo-1-phenylmethoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687267
(3-amino-4-methylpyrrolidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 103575963
(2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42191799

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 95711849) is methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate is COC(=O)[C@H]1CC(=O)N(OC)C12CCN(C(=O)c1cnn(-c3ccccc3)c1)CC2.
What is the InChIKey of methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is KIQDSYNBOAWYGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-29-20(28)17-12-18(26)25(30-2)21(17)8-10-23(11-9-21)19(27)15-13-22-24(14-15)16-6-4-3-5-7-16/h3-7,13-14,17H,8-12H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-methoxy-2-oxo-8-(1-phenylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 95711849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).