1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole

C26H28N6O — CID 171156112

IUPAC1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]2C[C@@H]1Oc1cnccn1
InChIInChI=1S/C26H28N6O/c1-18-30-22-7-2-3-8-23(22)32(18)24-12-19-15-31(17-21-6-4-5-9-28-21)16-20(19)13-25(24)33-26-14-27-10-11-29-26/h2-11,14,19-20,24-25H,12-13,15-17H2,1H3/t19-,20+,24-,25-/m0/s1
InChIKeyPGWVNFIRMJHNOW-IKVMQTKTSA-N
MW440.55 g/mol
LogP4.06
Rot. Bonds5

About 1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole

1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole (PubChem CID 171156112) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
PubChem CID171156112
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]2C[C@@H]1Oc1cnccn1
InChIInChI=1S/C26H28N6O/c1-18-30-22-7-2-3-8-23(22)32(18)24-12-19-15-31(17-21-6-4-5-9-28-21)16-20(19)13-25(24)33-26-14-27-10-11-29-26/h2-11,14,19-20,24-25H,12-13,15-17H2,1H3/t19-,20+,24-,25-/m0/s1
InChIKeyPGWVNFIRMJHNOW-IKVMQTKTSA-N
XLogP4.06
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole with MolForge

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Related Compounds

1-[(3aR,5S,6S,7aS)-2-(pyridin-2-ylmethyl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156082
1-[(3aR,5S,6S,7aS)-2-(1-methylpiperidin-4-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156117
1-[(3aR,5S,6S,7aS)-6-pyridin-2-yloxy-2-(thiophen-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156072
1-[(3aR,5S,6S,7aS)-2-[(3-fluorophenyl)methyl]-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156083
1-[4-[(3aR,5S,6S,7aS)-5-(2-methylbenzimidazol-1-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone
CID 171156128
1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156032
(3aS,5S,6S,7aR)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171156043
(3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813155
(3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171156064
(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812976
(3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 171155900
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172664274

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole?
The IUPAC name of 1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole (CID 171156112) is 1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole?
The canonical SMILES for 1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole is Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]2C[C@@H]1Oc1cnccn1.
What is the InChIKey of 1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole?
The InChIKey is PGWVNFIRMJHNOW-IKVMQTKTSA-N. The full InChI is InChI=1S/C26H28N6O/c1-18-30-22-7-2-3-8-23(22)32(18)24-12-19-15-31(17-21-6-4-5-9-28-21)16-20(19)13-25(24)33-26-14-27-10-11-29-26/h2-11,14,19-20,24-25H,12-13,15-17H2,1H3/t19-,20+,24-,25-/m0/s1.
What are the key properties of 1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole?
1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole has a molecular weight of 440.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole is sourced from PubChem (CID 171156112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).