5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid

C17H24N6O4 — CID 171316858

IUPAC5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid
SMILESCN1C[C@H]2C[C@@H](N(C)Cc3cc(=O)n4[nH]cnc4n3)C[C@H]2CC1=O.O=CO
InChIInChI=1S/C16H22N6O2.CH2O2/c1-20(8-12-6-15(24)22-16(19-12)17-9-18-22)13-3-10-5-14(23)21(2)7-11(10)4-13;2-1-3/h6,9-11,13H,3-5,7-8H2,1-2H3,(H,17,18,19);1H,(H,2,3)/t10-,11+,13-;/m0./s1
InChIKeyFQKLPOPJXNYMSQ-LWEGJDAASA-N
MW376.42 g/mol
LogP-0.19
Rot. Bonds3

About 5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid

5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid (PubChem CID 171316858) has the molecular formula C17H24N6O4 and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid.

Molecular Properties

Compound Name5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid
PubChem CID171316858
Molecular FormulaC17H24N6O4
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Name5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid
SMILESCN1C[C@H]2C[C@@H](N(C)Cc3cc(=O)n4[nH]cnc4n3)C[C@H]2CC1=O.O=CO
InChIInChI=1S/C16H22N6O2.CH2O2/c1-20(8-12-6-15(24)22-16(19-12)17-9-18-22)13-3-10-5-14(23)21(2)7-11(10)4-13;2-1-3/h6,9-11,13H,3-5,7-8H2,1-2H3,(H,17,18,19);1H,(H,2,3)/t10-,11+,13-;/m0./s1
InChIKeyFQKLPOPJXNYMSQ-LWEGJDAASA-N
XLogP-0.19
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid?
The IUPAC name of 5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid (CID 171316858) is 5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid.
What is the SMILES notation for 5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid?
The canonical SMILES for 5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid is CN1C[C@H]2C[C@@H](N(C)Cc3cc(=O)n4[nH]cnc4n3)C[C@H]2CC1=O.O=CO.
What is the InChIKey of 5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid?
The InChIKey is FQKLPOPJXNYMSQ-LWEGJDAASA-N. The full InChI is InChI=1S/C16H22N6O2.CH2O2/c1-20(8-12-6-15(24)22-16(19-12)17-9-18-22)13-3-10-5-14(23)21(2)7-11(10)4-13;2-1-3/h6,9-11,13H,3-5,7-8H2,1-2H3,(H,17,18,19);1H,(H,2,3)/t10-,11+,13-;/m0./s1.
What are the key properties of 5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid?
5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid has a molecular weight of 376.42 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-methylamino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;formic acid is sourced from PubChem (CID 171316858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).