9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione

C27H34N4O4 — CID 167065875

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C4N=C(OC)N(C)N4C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H34N4O4/c1-7-8-19-13-17(2)22(18(3)14-19)23-20(32)15-27(16-21(23)33)9-11-31(12-10-27)25(34)24-28-26(35-6)30(5)29(24)4/h13-14,23-24H,9-12,15-16H2,1-6H3
InChIKeyGBLURCMRJUEKPU-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.42
Rot. Bonds2

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 167065875) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID167065875
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C4N=C(OC)N(C)N4C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H34N4O4/c1-7-8-19-13-17(2)22(18(3)14-19)23-20(32)15-27(16-21(23)33)9-11-31(12-10-27)25(34)24-28-26(35-6)30(5)29(24)4/h13-14,23-24H,9-12,15-16H2,1-6H3
InChIKeyGBLURCMRJUEKPU-UHFFFAOYSA-N
XLogP2.42
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 167065875) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C4N=C(OC)N(C)N4C)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is GBLURCMRJUEKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-7-8-19-13-17(2)22(18(3)14-19)23-20(32)15-27(16-21(23)33)9-11-31(12-10-27)25(34)24-28-26(35-6)30(5)29(24)4/h13-14,23-24H,9-12,15-16H2,1-6H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 478.59 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(5-methoxy-1,2-dimethyl-3H-1,2,4-triazole-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 167065875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).