5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile

C22H28N4O — CID 58146831

IUPAC5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCN(C)CC1=CCc2ncc(C#N)c(NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c21
InChIInChI=1S/C22H28N4O/c1-26(2)12-14-3-4-18-19(14)21(17(10-23)11-24-18)25-20-15-5-13-6-16(20)9-22(27,7-13)8-15/h3,11,13,15-16,20,27H,4-9,12H2,1-2H3,(H,24,25)/t13?,15-,16+,20?,22?
InChIKeyJBZPOLGRDGRLDF-PSAGMPOFSA-N
MW364.49 g/mol
LogP2.81
Rot. Bonds4

About 5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile

5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 58146831) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID58146831
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCN(C)CC1=CCc2ncc(C#N)c(NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c21
InChIInChI=1S/C22H28N4O/c1-26(2)12-14-3-4-18-19(14)21(17(10-23)11-24-18)25-20-15-5-13-6-16(20)9-22(27,7-13)8-15/h3,11,13,15-16,20,27H,4-9,12H2,1-2H3,(H,24,25)/t13?,15-,16+,20?,22?
InChIKeyJBZPOLGRDGRLDF-PSAGMPOFSA-N
XLogP2.81
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile (CID 58146831) is 5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile is CN(C)CC1=CCc2ncc(C#N)c(NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c21.
What is the InChIKey of 5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is JBZPOLGRDGRLDF-PSAGMPOFSA-N. The full InChI is InChI=1S/C22H28N4O/c1-26(2)12-14-3-4-18-19(14)21(17(10-23)11-24-18)25-20-15-5-13-6-16(20)9-22(27,7-13)8-15/h3,11,13,15-16,20,27H,4-9,12H2,1-2H3,(H,24,25)/t13?,15-,16+,20?,22?.
What are the key properties of 5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile?
5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 364.49 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 58146831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).