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

C22H26N6O3 — CID 2110251

IUPAC2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C22H26N6O3/c29-18(14-28-20(30)22(24-21(28)31)10-3-4-11-22)23-16-8-6-7-15(13-16)19-26-25-17-9-2-1-5-12-27(17)19/h6-8,13H,1-5,9-12,14H2,(H,23,29)(H,24,31)
InChIKeyCYGBGPQPDVYPJR-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.47
Rot. Bonds4

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

2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 2110251) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID2110251
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C22H26N6O3/c29-18(14-28-20(30)22(24-21(28)31)10-3-4-11-22)23-16-8-6-7-15(13-16)19-26-25-17-9-2-1-5-12-27(17)19/h6-8,13H,1-5,9-12,14H2,(H,23,29)(H,24,31)
InChIKeyCYGBGPQPDVYPJR-UHFFFAOYSA-N
XLogP2.47
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502902
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2999304
3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 2086049
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 8502910
2-(4-oxoquinazolin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2579882
3-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]anilino]-1-methylpyrrolidin-2-one
CID 71975552
3-cyclopentyl-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)propanamide
CID 2114061
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 9087534
2-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 16292561
N-(4-methylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide
CID 16297961
3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-2,4-imidazolidinedione
CID 72863430

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 2110251) is 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is CYGBGPQPDVYPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c29-18(14-28-20(30)22(24-21(28)31)10-3-4-11-22)23-16-8-6-7-15(13-16)19-26-25-17-9-2-1-5-12-27(17)19/h6-8,13H,1-5,9-12,14H2,(H,23,29)(H,24,31).
What are the key properties of 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 422.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 2110251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).