2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile

C19H25N3O2 — CID 134230835

IUPAC2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile
SMILESCOc1ccc(CN2CC3(CC(C#N)CN3CC(C)C)C2=O)cc1
InChIInChI=1S/C19H25N3O2/c1-14(2)10-22-12-16(9-20)8-19(22)13-21(18(19)23)11-15-4-6-17(24-3)7-5-15/h4-7,14,16H,8,10-13H2,1-3H3
InChIKeyDYFWTINMFIISIQ-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.28
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile

2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile (PubChem CID 134230835) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile
PubChem CID134230835
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile
SMILESCOc1ccc(CN2CC3(CC(C#N)CN3CC(C)C)C2=O)cc1
InChIInChI=1S/C19H25N3O2/c1-14(2)10-22-12-16(9-20)8-19(22)13-21(18(19)23)11-15-4-6-17(24-3)7-5-15/h4-7,14,16H,8,10-13H2,1-3H3
InChIKeyDYFWTINMFIISIQ-UHFFFAOYSA-N
XLogP2.28
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 171080572
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299
(3R)-N-[(1R)-1-cyano-3-methylbutyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95301966
8-[(4-ethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136405
8-[(3-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26133409
2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 67370670
benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90320075
5-(aminomethyl)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 82023092
(5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid
CID 174241886
1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 162800128
3,10,17,24-tetrakis[(4-methoxyphenyl)methyl]-3,10,17,24-tetrazapentacyclo[24.2.2.25,8.212,15.219,22]hexatriaconta-1(29),5,7,12,14,19(32),20,22(31),26(30),27,33,35-dodecaene-2,9,16,23-tetrone
CID 132575390

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile (CID 134230835) is 2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile is COc1ccc(CN2CC3(CC(C#N)CN3CC(C)C)C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The InChIKey is DYFWTINMFIISIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-14(2)10-22-12-16(9-20)8-19(22)13-21(18(19)23)11-15-4-6-17(24-3)7-5-15/h4-7,14,16H,8,10-13H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile?
2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile is sourced from PubChem (CID 134230835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).