methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

C22H28N4O4 — CID 56852137

IUPACmethyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCON1C(=O)CC(C(=O)OC)C12CCN(Cc1cn[nH]c1-c1ccccc1)CC2
InChIInChI=1S/C22H28N4O4/c1-3-30-26-19(27)13-18(21(28)29-2)22(26)9-11-25(12-10-22)15-17-14-23-24-20(17)16-7-5-4-6-8-16/h4-8,14,18H,3,9-13,15H2,1-2H3,(H,23,24)
InChIKeyPZSYKZYMGIOISK-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.38
Rot. Bonds6

About methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 56852137) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID56852137
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Namemethyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCON1C(=O)CC(C(=O)OC)C12CCN(Cc1cn[nH]c1-c1ccccc1)CC2
InChIInChI=1S/C22H28N4O4/c1-3-30-26-19(27)13-18(21(28)29-2)22(26)9-11-25(12-10-22)15-17-14-23-24-20(17)16-7-5-4-6-8-16/h4-8,14,18H,3,9-13,15H2,1-2H3,(H,23,24)
InChIKeyPZSYKZYMGIOISK-UHFFFAOYSA-N
XLogP2.38
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-ethoxy-2-oxo-8-(quinoxalin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 56852741
methyl 8-[(2,5-dimethoxyphenyl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687325
methyl 8-[(2-chlorophenyl)methyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687335
methyl (4S)-1-ethoxy-2-oxo-8-(4-oxo-4-phenylbutanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 95715385
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
methyl 8-(cyclopropylmethyl)-2-oxo-1-phenylmethoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687267
methyl (4S)-2-oxo-1-prop-2-enoxy-8-(quinolin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 95724910
ethyl 4-[[(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 26354667
methyl 8-(1H-indol-3-ylmethyl)-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687270
(2S)-N-(2-methoxyphenyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42421030
methyl (4S)-1-(2-methoxyethoxy)-2-oxo-8-(4-phenylbenzoyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 95715065

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 56852137) is methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate is CCON1C(=O)CC(C(=O)OC)C12CCN(Cc1cn[nH]c1-c1ccccc1)CC2.
What is the InChIKey of methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is PZSYKZYMGIOISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-3-30-26-19(27)13-18(21(28)29-2)22(26)9-11-25(12-10-22)15-17-14-23-24-20(17)16-7-5-4-6-8-16/h4-8,14,18H,3,9-13,15H2,1-2H3,(H,23,24).
What are the key properties of methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 56852137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).