(1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C22H23N7O3 — CID 58955229

About (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 58955229) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

• Compound Name: (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
• PubChem CID: 58955229
• Molecular Formula: C22H23N7O3
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.19
• IUPAC Name: (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
• SMILES: CCN1/C(=C(\C#N)c2nc(NC(=O)C3O[C@H]4CNC[C@@H]3O4)ncc2C)Nc2ccccc21
• InChI: InChI=1S/C22H23N7O3/c1-3-29-15-7-5-4-6-14(15)26-20(29)13(8-23)18-12(2)9-25-22(27-18)28-21(30)19-16-10-24-11-17(31-16)32-19/h4-7,9,16-17,19,24,26H,3,10-11H2,1-2H3,(H,25,27,28,30)/b20-13+/t16-,17-,19?/m0/s1
• InChIKey: WMASQBHSXPTQIJ-JLYRNCGXSA-N
• XLogP: 1.58
• TPSA: 124.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?

The IUPAC name of (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 58955229) is (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

What is the SMILES notation for (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?

The canonical SMILES for (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCN1/C(=C(\C#N)c2nc(NC(=O)C3O[C@H]4CNC[C@@H]3O4)ncc2C)Nc2ccccc21.

What is the InChIKey of (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?

The InChIKey is WMASQBHSXPTQIJ-JLYRNCGXSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-3-29-15-7-5-4-6-14(15)26-20(29)13(8-23)18-12(2)9-25-22(27-18)28-21(30)19-16-10-24-11-17(31-16)32-19/h4-7,9,16-17,19,24,26H,3,10-11H2,1-2H3,(H,25,27,28,30)/b20-13+/t16-,17-,19?/m0/s1.

What are the key properties of (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?

(1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 58955229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).