4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

C23H22Cl2N4O2 — CID 23588312

IUPAC4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
SMILESCCCN1CC(c2ccc(C#N)cc2)C2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C
InChIInChI=1S/C23H22Cl2N4O2/c1-3-8-28-13-20(16-6-4-15(12-26)5-7-16)23(14-28)21(30)29(22(31)27(23)2)19-10-17(24)9-18(25)11-19/h4-7,9-11,20H,3,8,13-14H2,1-2H3
InChIKeyRIKYDSOPIRXFNY-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.51
Rot. Bonds4

About 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 23588312) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
PubChem CID23588312
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
SMILESCCCN1CC(c2ccc(C#N)cc2)C2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C
InChIInChI=1S/C23H22Cl2N4O2/c1-3-8-28-13-20(16-6-4-15(12-26)5-7-16)23(14-28)21(30)29(22(31)27(23)2)19-10-17(24)9-18(25)11-19/h4-7,9-11,20H,3,8,13-14H2,1-2H3
InChIKeyRIKYDSOPIRXFNY-UHFFFAOYSA-N
XLogP4.51
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 23588312) is 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is CCCN1CC(c2ccc(C#N)cc2)C2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
The InChIKey is RIKYDSOPIRXFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-3-8-28-13-20(16-6-4-15(12-26)5-7-16)23(14-28)21(30)29(22(31)27(23)2)19-10-17(24)9-18(25)11-19/h4-7,9-11,20H,3,8,13-14H2,1-2H3.
What are the key properties of 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 457.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 23588312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).