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

C26H18Cl2N6O2 — CID 46224087

IUPAC5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile
SMILESCN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C#N)nc1)C[C@H]2c1ccc(C#N)cc1
InChIInChI=1S/C26H18Cl2N6O2/c1-32-25(36)34(22-9-18(27)8-19(28)10-22)24(35)26(32)15-33(21-7-6-20(12-30)31-13-21)14-23(26)17-4-2-16(11-29)3-5-17/h2-10,13,23H,14-15H2,1H3/t23-,26+/m0/s1
InChIKeyGUCBJWWAPXRWIV-JYFHCDHNSA-N
MW517.38 g/mol
LogP4.57
Rot. Bonds3

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

5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile (PubChem CID 46224087) has the molecular formula C26H18Cl2N6O2 and a molecular weight of 517.38 g/mol. Its IUPAC name is 5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile
PubChem CID46224087
Molecular FormulaC26H18Cl2N6O2
Molecular Weight517.38 g/mol
Exact Mass516.09
IUPAC Name5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile
SMILESCN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C#N)nc1)C[C@H]2c1ccc(C#N)cc1
InChIInChI=1S/C26H18Cl2N6O2/c1-32-25(36)34(22-9-18(27)8-19(28)10-22)24(35)26(32)15-33(21-7-6-20(12-30)31-13-21)14-23(26)17-4-2-16(11-29)3-5-17/h2-10,13,23H,14-15H2,1H3/t23-,26+/m0/s1
InChIKeyGUCBJWWAPXRWIV-JYFHCDHNSA-N
XLogP4.57
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile (CID 46224087) is 5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C#N)nc1)C[C@H]2c1ccc(C#N)cc1.
What is the InChIKey of 5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile?
The InChIKey is GUCBJWWAPXRWIV-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H18Cl2N6O2/c1-32-25(36)34(22-9-18(27)8-19(28)10-22)24(35)26(32)15-33(21-7-6-20(12-30)31-13-21)14-23(26)17-4-2-16(11-29)3-5-17/h2-10,13,23H,14-15H2,1H3/t23-,26+/m0/s1.
What are the key properties of 5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile?
5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile has a molecular weight of 517.38 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 46224087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).