4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide

C19H28N6O3 — CID 46451080

IUPAC4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H28N6O3/c26-16(20-13-15-23-22-14-7-2-1-5-11-24(14)15)8-6-12-25-17(27)19(21-18(25)28)9-3-4-10-19/h1-13H2,(H,20,26)(H,21,28)
InChIKeyUOKOCDSPRDZGLN-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.27
Rot. Bonds6

About 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide

4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide (PubChem CID 46451080) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
PubChem CID46451080
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
SMILESO=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H28N6O3/c26-16(20-13-15-23-22-14-7-2-1-5-11-24(14)15)8-6-12-25-17(27)19(21-18(25)28)9-3-4-10-19/h1-13H2,(H,20,26)(H,21,28)
InChIKeyUOKOCDSPRDZGLN-UHFFFAOYSA-N
XLogP1.27
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
The IUPAC name of 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide (CID 46451080) is 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
The canonical SMILES for 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide is O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
The InChIKey is UOKOCDSPRDZGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3/c26-16(20-13-15-23-22-14-7-2-1-5-11-24(14)15)8-6-12-25-17(27)19(21-18(25)28)9-3-4-10-19/h1-13H2,(H,20,26)(H,21,28).
What are the key properties of 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide?
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide has a molecular weight of 388.47 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide is sourced from PubChem (CID 46451080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).