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

C26H34N6O — CID 171156117

IUPAC1-[(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
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(C3CCN(C)CC3)C[C@H]2C[C@@H]1Oc1cnccn1
InChIInChI=1S/C26H34N6O/c1-18-29-22-5-3-4-6-23(22)32(18)24-13-19-16-31(21-7-11-30(2)12-8-21)17-20(19)14-25(24)33-26-15-27-9-10-28-26/h3-6,9-10,15,19-21,24-25H,7-8,11-14,16-17H2,1-2H3/t19-,20+,24-,25-/m0/s1
InChIKeySFGVMIOYLHPTML-IKVMQTKTSA-N
MW446.60 g/mol
LogP3.56
Rot. Bonds4

About 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

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 (PubChem CID 171156117) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171156117
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name1-[(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
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(C3CCN(C)CC3)C[C@H]2C[C@@H]1Oc1cnccn1
InChIInChI=1S/C26H34N6O/c1-18-29-22-5-3-4-6-23(22)32(18)24-13-19-16-31(21-7-11-30(2)12-8-21)17-20(19)14-25(24)33-26-15-27-9-10-28-26/h3-6,9-10,15,19-21,24-25H,7-8,11-14,16-17H2,1-2H3/t19-,20+,24-,25-/m0/s1
InChIKeySFGVMIOYLHPTML-IKVMQTKTSA-N
XLogP3.56
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156112
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)-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-[(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
2-[1-(benzenesulfonyl)pyrrolidin-3-yl]oxypyrazine
CID 90636351
2-methyl-3-[(3S)-1-methylpyrrolidin-3-yl]imidazo[4,5-b]pyridine
CID 53017611
2-methyl-3-[(3R)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]imidazo[4,5-b]pyridine
CID 97416502
(3aS,5S,6S,7aR)-2-(cyclobutylmethyl)-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171156064
1-[(1R,2R)-2-fluorocyclopentyl]-2-methylbenzimidazole
CID 126847861

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(C3CCN(C)CC3)C[C@H]2C[C@@H]1Oc1cnccn1.
What is the InChIKey of 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?
The InChIKey is SFGVMIOYLHPTML-IKVMQTKTSA-N. The full InChI is InChI=1S/C26H34N6O/c1-18-29-22-5-3-4-6-23(22)32(18)24-13-19-16-31(21-7-11-30(2)12-8-21)17-20(19)14-25(24)33-26-15-27-9-10-28-26/h3-6,9-10,15,19-21,24-25H,7-8,11-14,16-17H2,1-2H3/t19-,20+,24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.60 g/mol, XLogP of 3.56, 4 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)-2-(1-methylpiperidin-4-yl)-6-pyrazin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole is sourced from PubChem (CID 171156117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).