(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

C22H28N4O4 — CID 126444076

IUPAC(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1cccc(CN2CCC[C@]3(CCN(C(=O)c4ccnn4C)C3)C2=O)c1OC
InChIInChI=1S/C22H28N4O4/c1-24-17(8-11-23-24)20(27)26-13-10-22(15-26)9-5-12-25(21(22)28)14-16-6-4-7-18(29-2)19(16)30-3/h4,6-8,11H,5,9-10,12-15H2,1-3H3/t22-/m1/s1
InChIKeyAXVJXSDDDLFVQG-JOCHJYFZSA-N
MW412.49 g/mol
LogP2.09
Rot. Bonds5

About (5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 126444076) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID126444076
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1cccc(CN2CCC[C@]3(CCN(C(=O)c4ccnn4C)C3)C2=O)c1OC
InChIInChI=1S/C22H28N4O4/c1-24-17(8-11-23-24)20(27)26-13-10-22(15-26)9-5-12-25(21(22)28)14-16-6-4-7-18(29-2)19(16)30-3/h4,6-8,11H,5,9-10,12-15H2,1-3H3/t22-/m1/s1
InChIKeyAXVJXSDDDLFVQG-JOCHJYFZSA-N
XLogP2.09
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-2-acetyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 26401748
7-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 119066982
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(furan-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25396509
7-[(2,3-dimethoxyphenyl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45198728
2-[(5R)-7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoacetamide
CID 126448599
[9-[(2,3-dimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 45205230
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(1H-imidazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126428798
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(5-methyl-1H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126451245
(5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2,2-dimethylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126449974
7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45243551
(5S)-7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylsulfanylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42454621
(5R)-2-(2-methoxyethyl)-9-(2-methylpyrazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97489862

Frequently Asked Questions

What is the IUPAC name of (5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (CID 126444076) is (5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4ccnn4C)C3)C2=O)c1OC.
What is the InChIKey of (5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is AXVJXSDDDLFVQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-24-17(8-11-23-24)20(27)26-13-10-22(15-26)9-5-12-25(21(22)28)14-16-6-4-7-18(29-2)19(16)30-3/h4,6-8,11H,5,9-10,12-15H2,1-3H3/t22-/m1/s1.
What are the key properties of (5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 412.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 126444076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).