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

C23H25N7O3 — CID 58955182

IUPAC(1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3O[C@H]4O[C@@H]3CN[C@H]4C)ncc2C)Nc2ccccc21
InChIInChI=1S/C23H25N7O3/c1-4-30-16-8-6-5-7-15(16)27-20(30)14(9-24)18-12(2)10-26-23(28-18)29-21(31)19-17-11-25-13(3)22(32-17)33-19/h5-8,10,13,17,19,22,25,27H,4,11H2,1-3H3,(H,26,28,29,31)/b20-14+/t13-,17+,19?,22+/m0/s1
InChIKeyWVPJODSJYBUJBX-DMOWDTICSA-N
MW447.50 g/mol
LogP1.97
Rot. Bonds4

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

(1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 58955182) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is (1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID58955182
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name(1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3O[C@H]4O[C@@H]3CN[C@H]4C)ncc2C)Nc2ccccc21
InChIInChI=1S/C23H25N7O3/c1-4-30-16-8-6-5-7-15(16)27-20(30)14(9-24)18-12(2)10-26-23(28-18)29-21(31)19-17-11-25-13(3)22(32-17)33-19/h5-8,10,13,17,19,22,25,27H,4,11H2,1-3H3,(H,26,28,29,31)/b20-14+/t13-,17+,19?,22+/m0/s1
InChIKeyWVPJODSJYBUJBX-DMOWDTICSA-N
XLogP1.97
TPSA124.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 58955182) is (1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCN1/C(=C(\C#N)c2nc(NC(=O)C3O[C@H]4O[C@@H]3CN[C@H]4C)ncc2C)Nc2ccccc21.
What is the InChIKey of (1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is WVPJODSJYBUJBX-DMOWDTICSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-4-30-16-8-6-5-7-15(16)27-20(30)14(9-24)18-12(2)10-26-23(28-18)29-21(31)19-17-11-25-13(3)22(32-17)33-19/h5-8,10,13,17,19,22,25,27H,4,11H2,1-3H3,(H,26,28,29,31)/b20-14+/t13-,17+,19?,22+/m0/s1.
What are the key properties of (1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 58955182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).