[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone

C23H38N4O — CID 136541945

IUPAC[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone
SMILESCCn1cnnc1C1CCN(C(=O)C2CC23CCC(C(C)(C)CC)CC3)CC1
InChIInChI=1S/C23H38N4O/c1-5-22(3,4)18-7-11-23(12-8-18)15-19(23)21(28)27-13-9-17(10-14-27)20-25-24-16-26(20)6-2/h16-19H,5-15H2,1-4H3
InChIKeyYGSJNVOCBSVLDT-UHFFFAOYSA-N
MW386.58 g/mol
LogP4.64
Rot. Bonds5

About [4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone

[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone (PubChem CID 136541945) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is [4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone
PubChem CID136541945
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone
SMILESCCn1cnnc1C1CCN(C(=O)C2CC23CCC(C(C)(C)CC)CC3)CC1
InChIInChI=1S/C23H38N4O/c1-5-22(3,4)18-7-11-23(12-8-18)15-19(23)21(28)27-13-9-17(10-14-27)20-25-24-16-26(20)6-2/h16-19H,5-15H2,1-4H3
InChIKeyYGSJNVOCBSVLDT-UHFFFAOYSA-N
XLogP4.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone?
The IUPAC name of [4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone (CID 136541945) is [4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone.
What is the SMILES notation for [4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone?
The canonical SMILES for [4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone is CCn1cnnc1C1CCN(C(=O)C2CC23CCC(C(C)(C)CC)CC3)CC1.
What is the InChIKey of [4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone?
The InChIKey is YGSJNVOCBSVLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-5-22(3,4)18-7-11-23(12-8-18)15-19(23)21(28)27-13-9-17(10-14-27)20-25-24-16-26(20)6-2/h16-19H,5-15H2,1-4H3.
What are the key properties of [4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone?
[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone has a molecular weight of 386.58 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[6-(2-methylbutan-2-yl)spiro[2.5]octan-2-yl]methanone is sourced from PubChem (CID 136541945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).