(1S,4R,5S,7R)-N-[4-[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 69439058

IUPAC(1S,4R,5S,7R)-N-[4-[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
SMILESCCN1C(=C(C#N)c2nc(NC(=O)[C@@H]3O[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)/t13-,17+,19-,22+/m1/s1
InChIKeyWVPJODSJYBUJBX-IZXOZKLFSA-N
MW447.50 g/mol
LogP1.97
Rot. Bonds4

About (1S,4R,5S,7R)-N-[4-[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

(1S,4R,5S,7R)-N-[4-[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 69439058) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is (1S,4R,5S,7R)-N-[4-[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(1S,4R,5S,7R)-N-[4-[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 CID69439058
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name(1S,4R,5S,7R)-N-[4-[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
SMILESCCN1C(=C(C#N)c2nc(NC(=O)[C@@H]3O[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)/t13-,17+,19-,22+/m1/s1
InChIKeyWVPJODSJYBUJBX-IZXOZKLFSA-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 (1S,4R,5S,7R)-N-[4-[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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Related Compounds

n-{4-[(z)-Cyano(1-ethyl-1,3-dihydro-2h-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl}-2-morpholin-4-ylacetamide
CID 11327589
N-{4-[(Z)-cyano(1-ethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl}-4-methylmorpholine-2-carboxamide
CID 11384594
tert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate
CID 11420759
4-acetyl-N-{4-[(Z)-cyano-(1-ethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl}morpholine-2-carboxamide
CID 11453658
(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
N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide
CID 58955187
(1R,5R,7S)-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 58955191
(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
(1S,5S,7S)-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 69506956
(1S,5S,7S)-N-[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 69506962
4-acetyl-N-[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide
CID 69507014
N-[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide
CID 69507027

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7R)-N-[4-[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 (1S,4R,5S,7R)-N-[4-[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 69439058) is (1S,4R,5S,7R)-N-[4-[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 (1S,4R,5S,7R)-N-[4-[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 (1S,4R,5S,7R)-N-[4-[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 CCN1C(=C(C#N)c2nc(NC(=O)[C@@H]3O[C@@H]4O[C@H]3CN[C@@H]4C)ncc2C)Nc2ccccc21.
What is the InChIKey of (1S,4R,5S,7R)-N-[4-[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-IZXOZKLFSA-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)/t13-,17+,19-,22+/m1/s1.
What are the key properties of (1S,4R,5S,7R)-N-[4-[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?
(1S,4R,5S,7R)-N-[4-[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 (1S,4R,5S,7R)-N-[4-[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 69439058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).