4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile

C18H21N5O2 — CID 172656636

IUPAC4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nccc(N2C[C@H]3C[C@@H](n4ccnc4)[C@H](O)C[C@H]3C2)c1C#N
InChIInChI=1S/C18H21N5O2/c1-25-18-14(8-19)15(2-3-21-18)23-9-12-6-16(22-5-4-20-11-22)17(24)7-13(12)10-23/h2-5,11-13,16-17,24H,6-7,9-10H2,1H3/t12-,13+,16-,17-/m1/s1
InChIKeyJISZNCWVHZTOMP-DLTLXFJOSA-N
MW339.40 g/mol
LogP1.61
Rot. Bonds3

About 4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile

4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile (PubChem CID 172656636) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile
PubChem CID172656636
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nccc(N2C[C@H]3C[C@@H](n4ccnc4)[C@H](O)C[C@H]3C2)c1C#N
InChIInChI=1S/C18H21N5O2/c1-25-18-14(8-19)15(2-3-21-18)23-9-12-6-16(22-5-4-20-11-22)17(24)7-13(12)10-23/h2-5,11-13,16-17,24H,6-7,9-10H2,1H3/t12-,13+,16-,17-/m1/s1
InChIKeyJISZNCWVHZTOMP-DLTLXFJOSA-N
XLogP1.61
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile (CID 172656636) is 4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile is COc1nccc(N2C[C@H]3C[C@@H](n4ccnc4)[C@H](O)C[C@H]3C2)c1C#N.
What is the InChIKey of 4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile?
The InChIKey is JISZNCWVHZTOMP-DLTLXFJOSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-25-18-14(8-19)15(2-3-21-18)23-9-12-6-16(22-5-4-20-11-22)17(24)7-13(12)10-23/h2-5,11-13,16-17,24H,6-7,9-10H2,1H3/t12-,13+,16-,17-/m1/s1.
What are the key properties of 4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile?
4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 172656636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).