(1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid

C22H31N5O5 — CID 171339727

About (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid

(1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid (PubChem CID 171339727) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
• PubChem CID: 171339727
• Molecular Formula: C22H31N5O5
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.23
• IUPAC Name: (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
• SMILES: CC[C@]1(C(=O)NCCn2ccc(C)n2)C[C@H]2CC[C@@H]1N2C(=O)c1c(C)noc1C.O=CO
• InChI: InChI=1S/C21H29N5O3.CH2O2/c1-5-21(20(28)22-9-11-25-10-8-13(2)23-25)12-16-6-7-17(21)26(16)19(27)18-14(3)24-29-15(18)4;2-1-3/h8,10,16-17H,5-7,9,11-12H2,1-4H3,(H,22,28);1H,(H,2,3)/t16-,17+,21+;/m1./s1
• InChIKey: NTPOVDIGOGFLIL-POKLFOKASA-N
• XLogP: 2.09
• TPSA: 130.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?

The IUPAC name of (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid (CID 171339727) is (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid.

What is the SMILES notation for (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?

The canonical SMILES for (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid is CC[C@]1(C(=O)NCCn2ccc(C)n2)C[C@H]2CC[C@@H]1N2C(=O)c1c(C)noc1C.O=CO.

What is the InChIKey of (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?

The InChIKey is NTPOVDIGOGFLIL-POKLFOKASA-N. The full InChI is InChI=1S/C21H29N5O3.CH2O2/c1-5-21(20(28)22-9-11-25-10-8-13(2)23-25)12-16-6-7-17(21)26(16)19(27)18-14(3)24-29-15(18)4;2-1-3/h8,10,16-17H,5-7,9,11-12H2,1-4H3,(H,22,28);1H,(H,2,3)/t16-,17+,21+;/m1./s1.

What are the key properties of (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?

(1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid has a molecular weight of 445.52 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid is sourced from PubChem (CID 171339727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).