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

C22H22N2O4 — CID 155577311

IUPAC2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCn4c(noc4=O)C3)CC2=O)c(C)c1
InChIInChI=1S/C22H22N2O4/c1-4-5-15-8-13(2)19(14(3)9-15)20-16(25)10-22(11-17(20)26)6-7-24-18(12-22)23-28-21(24)27/h8-9,20H,6-7,10-12H2,1-3H3
InChIKeyDXKKVOSJCXQEOJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.47
Rot. Bonds1

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

2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione (PubChem CID 155577311) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione.

Molecular Properties

Compound Name2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione
PubChem CID155577311
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCn4c(noc4=O)C3)CC2=O)c(C)c1
InChIInChI=1S/C22H22N2O4/c1-4-5-15-8-13(2)19(14(3)9-15)20-16(25)10-22(11-17(20)26)6-7-24-18(12-22)23-28-21(24)27/h8-9,20H,6-7,10-12H2,1-3H3
InChIKeyDXKKVOSJCXQEOJ-UHFFFAOYSA-N
XLogP2.47
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione?
The IUPAC name of 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione (CID 155577311) is 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[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[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione?
The canonical SMILES for 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione is CC#Cc1cc(C)c(C2C(=O)CC3(CCn4c(noc4=O)C3)CC2=O)c(C)c1.
What is the InChIKey of 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione?
The InChIKey is DXKKVOSJCXQEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-5-15-8-13(2)19(14(3)9-15)20-16(25)10-22(11-17(20)26)6-7-24-18(12-22)23-28-21(24)27/h8-9,20H,6-7,10-12H2,1-3H3.
What are the key properties of 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione?
2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione has a molecular weight of 378.43 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2,6-dimethyl-4-prop-1-ynylphenyl)spiro[6,8-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-7,5'-cyclohexane]-1',3,3'-trione is sourced from PubChem (CID 155577311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).