2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile

C20H23N5O — CID 175646232

IUPAC2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile
SMILESCO[C@@H]1C[C@H]2CN(c3cc(C#N)ccn3)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C20H23N5O/c1-26-18-10-16-13-25(20-8-14(11-21)5-7-23-20)12-15(16)9-17(18)24-19-4-2-3-6-22-19/h2-8,15-18H,9-10,12-13H2,1H3,(H,22,24)/t15-,16+,17-,18-/m1/s1
InChIKeyZUKMYGNEHHUKDH-XMTFNYHQSA-N
MW349.44 g/mol
LogP2.69
Rot. Bonds4

About 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile

2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile (PubChem CID 175646232) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile
PubChem CID175646232
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile
SMILESCO[C@@H]1C[C@H]2CN(c3cc(C#N)ccn3)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C20H23N5O/c1-26-18-10-16-13-25(20-8-14(11-21)5-7-23-20)12-15(16)9-17(18)24-19-4-2-3-6-22-19/h2-8,15-18H,9-10,12-13H2,1H3,(H,22,24)/t15-,16+,17-,18-/m1/s1
InChIKeyZUKMYGNEHHUKDH-XMTFNYHQSA-N
XLogP2.69
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile (CID 175646232) is 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile is CO[C@@H]1C[C@H]2CN(c3cc(C#N)ccn3)C[C@H]2C[C@H]1Nc1ccccn1.
What is the InChIKey of 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile?
The InChIKey is ZUKMYGNEHHUKDH-XMTFNYHQSA-N. The full InChI is InChI=1S/C20H23N5O/c1-26-18-10-16-13-25(20-8-14(11-21)5-7-23-20)12-15(16)9-17(18)24-19-4-2-3-6-22-19/h2-8,15-18H,9-10,12-13H2,1H3,(H,22,24)/t15-,16+,17-,18-/m1/s1.
What are the key properties of 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile?
2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile has a molecular weight of 349.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 175646232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).