2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile

C23H25N3O2 — CID 171080572

IUPAC2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
SMILESCOc1ccc(CN2CC3(CC(C)(C#N)C(c4ccccc4)N3C)C2=O)cc1
InChIInChI=1S/C23H25N3O2/c1-22(15-24)14-23(25(2)20(22)18-7-5-4-6-8-18)16-26(21(23)27)13-17-9-11-19(28-3)12-10-17/h4-12,20H,13-14,16H2,1-3H3
InChIKeyAGGRCZZACIHRMG-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.38
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile

2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile (PubChem CID 171080572) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
PubChem CID171080572
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
SMILESCOc1ccc(CN2CC3(CC(C)(C#N)C(c4ccccc4)N3C)C2=O)cc1
InChIInChI=1S/C23H25N3O2/c1-22(15-24)14-23(25(2)20(22)18-7-5-4-6-8-18)16-26(21(23)27)13-17-9-11-19(28-3)12-10-17/h4-12,20H,13-14,16H2,1-3H3
InChIKeyAGGRCZZACIHRMG-UHFFFAOYSA-N
XLogP3.38
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile with MolForge

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Related Compounds

2-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 134230835
(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299
benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90320075
7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one
CID 91909942
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
(1R,3R,4R,7R)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440154
(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126551536
3-diazo-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 167436856
1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde
CID 138523430
3-amino-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 129101227
5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 115064763
2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one
CID 135247900

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile (CID 171080572) is 2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile is COc1ccc(CN2CC3(CC(C)(C#N)C(c4ccccc4)N3C)C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The InChIKey is AGGRCZZACIHRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-22(15-24)14-23(25(2)20(22)18-7-5-4-6-8-18)16-26(21(23)27)13-17-9-11-19(28-3)12-10-17/h4-12,20H,13-14,16H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile has a molecular weight of 375.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile is sourced from PubChem (CID 171080572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).