2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate

C19H33N5O2 — CID 56740249

IUPAC2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
SMILESCCn1ncnc1CN1CCCC2(CCN(C(=O)OCC(C)(C)C)C2)C1
InChIInChI=1S/C19H33N5O2/c1-5-24-16(20-15-21-24)11-22-9-6-7-19(12-22)8-10-23(13-19)17(25)26-14-18(2,3)4/h15H,5-14H2,1-4H3
InChIKeyCZDCWFGBRMKQSR-UHFFFAOYSA-N
MW363.51 g/mol
LogP2.77
Rot. Bonds4

About 2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate

2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 56740249) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
PubChem CID56740249
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
SMILESCCn1ncnc1CN1CCCC2(CCN(C(=O)OCC(C)(C)C)C2)C1
InChIInChI=1S/C19H33N5O2/c1-5-24-16(20-15-21-24)11-22-9-6-7-19(12-22)8-10-23(13-19)17(25)26-14-18(2,3)4/h15H,5-14H2,1-4H3
InChIKeyCZDCWFGBRMKQSR-UHFFFAOYSA-N
XLogP2.77
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate (CID 56740249) is 2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate is CCn1ncnc1CN1CCCC2(CCN(C(=O)OCC(C)(C)C)C2)C1.
What is the InChIKey of 2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is CZDCWFGBRMKQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-5-24-16(20-15-21-24)11-22-9-6-7-19(12-22)8-10-23(13-19)17(25)26-14-18(2,3)4/h15H,5-14H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 363.51 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 56740249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).