1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone

C21H33N5O — CID 146070358

IUPAC1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)N2CC(c3nc(C4CC4)n[nH]3)C3(CCCC3)C2)CC1
InChIInChI=1S/C21H33N5O/c1-25-10-6-15(7-11-25)12-18(27)26-13-17(21(14-26)8-2-3-9-21)20-22-19(23-24-20)16-4-5-16/h15-17H,2-14H2,1H3,(H,22,23,24)
InChIKeyKLHOLTZWXBQLIV-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.90
Rot. Bonds4

About 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone

1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone (PubChem CID 146070358) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone
PubChem CID146070358
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)N2CC(c3nc(C4CC4)n[nH]3)C3(CCCC3)C2)CC1
InChIInChI=1S/C21H33N5O/c1-25-10-6-15(7-11-25)12-18(27)26-13-17(21(14-26)8-2-3-9-21)20-22-19(23-24-20)16-4-5-16/h15-17H,2-14H2,1H3,(H,22,23,24)
InChIKeyKLHOLTZWXBQLIV-UHFFFAOYSA-N
XLogP2.90
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone (CID 146070358) is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone is CN1CCC(CC(=O)N2CC(c3nc(C4CC4)n[nH]3)C3(CCCC3)C2)CC1.
What is the InChIKey of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is KLHOLTZWXBQLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-25-10-6-15(7-11-25)12-18(27)26-13-17(21(14-26)8-2-3-9-21)20-22-19(23-24-20)16-4-5-16/h15-17H,2-14H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone?
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 371.53 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 146070358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).