4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile

C27H25N3O — CID 135339632

IUPAC4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(C(=O)N3CCC4(CNC4)C3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H25N3O/c1-19-2-6-21(7-3-19)24-11-10-23(14-25(24)22-8-4-20(15-28)5-9-22)26(31)30-13-12-27(18-30)16-29-17-27/h2-11,14,29H,12-13,16-18H2,1H3
InChIKeyNYKXIWRVKUXMNU-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.64
Rot. Bonds3

About 4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile

4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile (PubChem CID 135339632) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile
PubChem CID135339632
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(C(=O)N3CCC4(CNC4)C3)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H25N3O/c1-19-2-6-21(7-3-19)24-11-10-23(14-25(24)22-8-4-20(15-28)5-9-22)26(31)30-13-12-27(18-30)16-29-17-27/h2-11,14,29H,12-13,16-18H2,1H3
InChIKeyNYKXIWRVKUXMNU-UHFFFAOYSA-N
XLogP4.64
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,7-diazaspiro[4.4]nonan-2-yl-(3-methylphenyl)methanone
CID 82038241
2,8-diazaspiro[4.5]decan-2-yl-(4-hydroxy-3-methylphenyl)methanone
CID 91764202
1-[3-[4-(2,7-diazaspiro[4.5]decane-7-carbonyl)phenyl]-4-fluorophenyl]ethanone
CID 119063833
[1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid
CID 175436352
2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
CID 159920115
1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide
CID 135339609
1,8-diazaspiro[4.5]decan-8-yl-(4-methylphenyl)methanone
CID 121451700
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile
CID 135339397
(3,3-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 79015249
2,8-diazaspiro[5.5]undecan-2-yl-(3,5-dimethylphenyl)methanone
CID 102849786
[3,4-bis(4-chlorophenyl)phenyl]-(4-ethyl-4-phenylpiperidin-1-yl)methanone
CID 10128471
4-[(5R)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
CID 97139079

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile?
The IUPAC name of 4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile (CID 135339632) is 4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile is Cc1ccc(-c2ccc(C(=O)N3CCC4(CNC4)C3)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile?
The InChIKey is NYKXIWRVKUXMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O/c1-19-2-6-21(7-3-19)24-11-10-23(14-25(24)22-8-4-20(15-28)5-9-22)26(31)30-13-12-27(18-30)16-29-17-27/h2-11,14,29H,12-13,16-18H2,1H3.
What are the key properties of 4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile?
4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile has a molecular weight of 407.52 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 135339632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).