6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile

C23H26N4O3 — CID 44599545

IUPAC6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(OC[C@@]23C=CCN2C(=O)N(C2C4CC5CC2CC(O)(C5)C4)C3)nc1
InChIInChI=1S/C23H26N4O3/c24-11-15-2-3-19(25-12-15)30-14-22-4-1-5-27(22)21(28)26(13-22)20-17-6-16-7-18(20)10-23(29,8-16)9-17/h1-4,12,16-18,20,29H,5-10,13-14H2/t16?,17?,18?,20?,22-,23?/m0/s1
InChIKeyAEMRDESBPWQHNU-ZJFYQKKQSA-N
MW406.49 g/mol
LogP2.32
Rot. Bonds4

About 6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile

6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile (PubChem CID 44599545) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile
PubChem CID44599545
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(OC[C@@]23C=CCN2C(=O)N(C2C4CC5CC2CC(O)(C5)C4)C3)nc1
InChIInChI=1S/C23H26N4O3/c24-11-15-2-3-19(25-12-15)30-14-22-4-1-5-27(22)21(28)26(13-22)20-17-6-16-7-18(20)10-23(29,8-16)9-17/h1-4,12,16-18,20,29H,5-10,13-14H2/t16?,17?,18?,20?,22-,23?/m0/s1
InChIKeyAEMRDESBPWQHNU-ZJFYQKKQSA-N
XLogP2.32
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile (CID 44599545) is 6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile is N#Cc1ccc(OC[C@@]23C=CCN2C(=O)N(C2C4CC5CC2CC(O)(C5)C4)C3)nc1.
What is the InChIKey of 6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile?
The InChIKey is AEMRDESBPWQHNU-ZJFYQKKQSA-N. The full InChI is InChI=1S/C23H26N4O3/c24-11-15-2-3-19(25-12-15)30-14-22-4-1-5-27(22)21(28)26(13-22)20-17-6-16-7-18(20)10-23(29,8-16)9-17/h1-4,12,16-18,20,29H,5-10,13-14H2/t16?,17?,18?,20?,22-,23?/m0/s1.
What are the key properties of 6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile?
6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile has a molecular weight of 406.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(7aS)-2-(5-hydroxy-2-adamantyl)-3-oxo-1,5-dihydropyrrolo[1,2-c]imidazol-7a-yl]methoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 44599545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).