4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C24H24N8O4 — CID 91616630

IUPAC4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILES[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3ncnc3n2)ccn1
InChIInChI=1S/C24H24N8O4/c1-25-18-10-15(2-9-26-18)12-27-19(33)16-11-17(32-22(31-16)29-14-30-32)20(34)28-13-23-3-6-24(7-4-23,8-5-23)21(35)36/h2,9-11,14H,3-8,12-13H2,(H,27,33)(H,28,34)(H,35,36)
InChIKeyXLDZNQCKJTVOCR-UHFFFAOYSA-N
MW488.51 g/mol
LogP2.16
Rot. Bonds7

About 4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 91616630) has the molecular formula C24H24N8O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is 4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID91616630
Molecular FormulaC24H24N8O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Name4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILES[C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3ncnc3n2)ccn1
InChIInChI=1S/C24H24N8O4/c1-25-18-10-15(2-9-26-18)12-27-19(33)16-11-17(32-22(31-16)29-14-30-32)20(34)28-13-23-3-6-24(7-4-23,8-5-23)21(35)36/h2,9-11,14H,3-8,12-13H2,(H,27,33)(H,28,34)(H,35,36)
InChIKeyXLDZNQCKJTVOCR-UHFFFAOYSA-N
XLogP2.16
TPSA155.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 91616630) is 4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is [C-]#[N+]c1cc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3ncnc3n2)ccn1.
What is the InChIKey of 4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is XLDZNQCKJTVOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O4/c1-25-18-10-15(2-9-26-18)12-27-19(33)16-11-17(32-22(31-16)29-14-30-32)20(34)28-13-23-3-6-24(7-4-23,8-5-23)21(35)36/h2,9-11,14H,3-8,12-13H2,(H,27,33)(H,28,34)(H,35,36).
What are the key properties of 4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 488.51 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 91616630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).