3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile

C21H18N4O2 — CID 59392402

IUPAC3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile
SMILESCN1C(=O)C2(CC2c2ccccc2)N(C)C(=O)/C1=C/c1cccnc1C#N
InChIInChI=1S/C21H18N4O2/c1-24-18(11-15-9-6-10-23-17(15)13-22)19(26)25(2)21(20(24)27)12-16(21)14-7-4-3-5-8-14/h3-11,16H,12H2,1-2H3/b18-11-
InChIKeyYSOQNSNHKKLFTH-WQRHYEAKSA-N
MW358.40 g/mol
LogP2.15
Rot. Bonds2

About 3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile

3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile (PubChem CID 59392402) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile
PubChem CID59392402
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile
SMILESCN1C(=O)C2(CC2c2ccccc2)N(C)C(=O)/C1=C/c1cccnc1C#N
InChIInChI=1S/C21H18N4O2/c1-24-18(11-15-9-6-10-23-17(15)13-22)19(26)25(2)21(20(24)27)12-16(21)14-7-4-3-5-8-14/h3-11,16H,12H2,1-2H3/b18-11-
InChIKeyYSOQNSNHKKLFTH-WQRHYEAKSA-N
XLogP2.15
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile (CID 59392402) is 3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile is CN1C(=O)C2(CC2c2ccccc2)N(C)C(=O)/C1=C/c1cccnc1C#N.
What is the InChIKey of 3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile?
The InChIKey is YSOQNSNHKKLFTH-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-24-18(11-15-9-6-10-23-17(15)13-22)19(26)25(2)21(20(24)27)12-16(21)14-7-4-3-5-8-14/h3-11,16H,12H2,1-2H3/b18-11-.
What are the key properties of 3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile?
3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile has a molecular weight of 358.40 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(4,7-dimethyl-5,8-dioxo-2-phenyl-4,7-diazaspiro[2.5]octan-6-ylidene)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 59392402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).