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

C24H24Cl2N4O2 — CID 11994630

IUPAC4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
SMILESCC(C)CN1C[C@@H](c2ccc(C#N)cc2)[C@]2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C
InChIInChI=1S/C24H24Cl2N4O2/c1-15(2)12-29-13-21(17-6-4-16(11-27)5-7-17)24(14-29)22(31)30(23(32)28(24)3)20-9-18(25)8-19(26)10-20/h4-10,15,21H,12-14H2,1-3H3/t21-,24+/m0/s1
InChIKeyUNSPTWPYUISLGN-XUZZJYLKSA-N
MW471.39 g/mol
LogP4.76
Rot. Bonds4

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

4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 11994630) has the molecular formula C24H24Cl2N4O2 and a molecular weight of 471.39 g/mol. Its IUPAC name is 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
PubChem CID11994630
Molecular FormulaC24H24Cl2N4O2
Molecular Weight471.39 g/mol
Exact Mass470.13
IUPAC Name4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
SMILESCC(C)CN1C[C@@H](c2ccc(C#N)cc2)[C@]2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C
InChIInChI=1S/C24H24Cl2N4O2/c1-15(2)12-29-13-21(17-6-4-16(11-27)5-7-17)24(14-29)22(31)30(23(32)28(24)3)20-9-18(25)8-19(26)10-20/h4-10,15,21H,12-14H2,1-3H3/t21-,24+/m0/s1
InChIKeyUNSPTWPYUISLGN-XUZZJYLKSA-N
XLogP4.76
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.76
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-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
The IUPAC name of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 11994630) is 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.
What is the SMILES notation for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
The canonical SMILES for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is CC(C)CN1C[C@@H](c2ccc(C#N)cc2)[C@]2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C.
What is the InChIKey of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
The InChIKey is UNSPTWPYUISLGN-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H24Cl2N4O2/c1-15(2)12-29-13-21(17-6-4-16(11-27)5-7-17)24(14-29)22(31)30(23(32)28(24)3)20-9-18(25)8-19(26)10-20/h4-10,15,21H,12-14H2,1-3H3/t21-,24+/m0/s1.
What are the key properties of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?
4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 471.39 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-7-(2-methylpropyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 11994630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).