2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

C21H28N4O2 — CID 45220941

IUPAC2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1ccc(CN2CCC3(CCCN(C)C3=O)C2)cc1Cn1cccn1
InChIInChI=1S/C21H28N4O2/c1-23-10-3-7-21(20(23)26)8-12-24(16-21)14-17-5-6-19(27-2)18(13-17)15-25-11-4-9-22-25/h4-6,9,11,13H,3,7-8,10,12,14-16H2,1-2H3
InChIKeySCQGTGROFDRYMS-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.38
Rot. Bonds5

About 2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45220941) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45220941
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1ccc(CN2CCC3(CCCN(C)C3=O)C2)cc1Cn1cccn1
InChIInChI=1S/C21H28N4O2/c1-23-10-3-7-21(20(23)26)8-12-24(16-21)14-17-5-6-19(27-2)18(13-17)15-25-11-4-9-22-25/h4-6,9,11,13H,3,7-8,10,12,14-16H2,1-2H3
InChIKeySCQGTGROFDRYMS-UHFFFAOYSA-N
XLogP2.38
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-7-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95897451
(5S)-7-methyl-2-(naphthalen-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26333138
4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56909684
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 72845836
1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(3-methylphenyl)piperidin-4-ol
CID 46965834
methyl 2-hydroxy-5-[[(5R)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzoate
CID 95197199
(9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95140203
7-cyclohexyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72941178
1-(4-methoxyphenyl)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopentan-1-amine
CID 46965837
7-methyl-2-(quinolin-5-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45192042
1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 77083125
(5S)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97126477

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one (CID 45220941) is 2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one is COc1ccc(CN2CCC3(CCCN(C)C3=O)C2)cc1Cn1cccn1.
What is the InChIKey of 2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is SCQGTGROFDRYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-23-10-3-7-21(20(23)26)8-12-24(16-21)14-17-5-6-19(27-2)18(13-17)15-25-11-4-9-22-25/h4-6,9,11,13H,3,7-8,10,12,14-16H2,1-2H3.
What are the key properties of 2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 368.48 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45220941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).