2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione

C22H23N3O3 — CID 155577340

IUPAC2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCn4c(n[nH]c4=O)C3)CC2=O)c(C)c1
InChIInChI=1S/C22H23N3O3/c1-4-5-15-8-13(2)19(14(3)9-15)20-16(26)10-22(11-17(20)27)6-7-25-18(12-22)23-24-21(25)28/h8-9,20H,6-7,10-12H2,1-3H3,(H,24,28)
InChIKeyFEGMEFWJJPKAAQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.21
Rot. Bonds1

About 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione

2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione (PubChem CID 155577340) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione.

Molecular Properties

Compound Name2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione
PubChem CID155577340
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCn4c(n[nH]c4=O)C3)CC2=O)c(C)c1
InChIInChI=1S/C22H23N3O3/c1-4-5-15-8-13(2)19(14(3)9-15)20-16(26)10-22(11-17(20)27)6-7-25-18(12-22)23-24-21(25)28/h8-9,20H,6-7,10-12H2,1-3H3,(H,24,28)
InChIKeyFEGMEFWJJPKAAQ-UHFFFAOYSA-N
XLogP2.21
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione?
The IUPAC name of 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione (CID 155577340) is 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione.
What is the SMILES notation for 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione?
The canonical SMILES for 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione is CC#Cc1cc(C)c(C2C(=O)CC3(CCn4c(n[nH]c4=O)C3)CC2=O)c(C)c1.
What is the InChIKey of 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione?
The InChIKey is FEGMEFWJJPKAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-5-15-8-13(2)19(14(3)9-15)20-16(26)10-22(11-17(20)27)6-7-25-18(12-22)23-24-21(25)28/h8-9,20H,6-7,10-12H2,1-3H3,(H,24,28).
What are the key properties of 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione?
2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione has a molecular weight of 377.44 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione is sourced from PubChem (CID 155577340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).