1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole

C25H31N3O2 — CID 171156032

IUPAC1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
SMILESCOc1cccc(CN2C[C@H]3C[C@H](OC)[C@@H](n4c(C)nc5ccccc54)C[C@H]3C2)c1
InChIInChI=1S/C25H31N3O2/c1-17-26-22-9-4-5-10-23(22)28(17)24-12-19-15-27(16-20(19)13-25(24)30-3)14-18-7-6-8-21(11-18)29-2/h4-11,19-20,24-25H,12-16H2,1-3H3/t19-,20+,24-,25-/m0/s1
InChIKeyBPDYYRNMSCMOSX-IKVMQTKTSA-N
MW405.54 g/mol
LogP4.45
Rot. Bonds5

About 1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole

1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole (PubChem CID 171156032) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
PubChem CID171156032
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
SMILESCOc1cccc(CN2C[C@H]3C[C@H](OC)[C@@H](n4c(C)nc5ccccc54)C[C@H]3C2)c1
InChIInChI=1S/C25H31N3O2/c1-17-26-22-9-4-5-10-23(22)28(17)24-12-19-15-27(16-20(19)13-25(24)30-3)14-18-7-6-8-21(11-18)29-2/h4-11,19-20,24-25H,12-16H2,1-3H3/t19-,20+,24-,25-/m0/s1
InChIKeyBPDYYRNMSCMOSX-IKVMQTKTSA-N
XLogP4.45
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole with MolForge

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Related Compounds

2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
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
(3aS,5S,6S,7aR)-2-[(3-methoxyphenyl)methyl]-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155925
(3aS,5S,6S,7aR)-N-(3,4-difluorophenyl)-5-methoxy-6-(2-methylbenzimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 171155984
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
CID 172911696
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 131943539
1-[(3-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863142
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
1-(1-benzylpiperidin-4-yl)-2-methylbenzimidazole
CID 21193036
2-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]propan-2-amine
CID 54757246
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole?
The IUPAC name of 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) is 1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-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-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole?
The canonical SMILES for 1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole is COc1cccc(CN2C[C@H]3C[C@H](OC)[C@@H](n4c(C)nc5ccccc54)C[C@H]3C2)c1.
What is the InChIKey of 1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole?
The InChIKey is BPDYYRNMSCMOSX-IKVMQTKTSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17-26-22-9-4-5-10-23(22)28(17)24-12-19-15-27(16-20(19)13-25(24)30-3)14-18-7-6-8-21(11-18)29-2/h4-11,19-20,24-25H,12-16H2,1-3H3/t19-,20+,24-,25-/m0/s1.
What are the key properties of 1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole?
1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole has a molecular weight of 405.54 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole is sourced from PubChem (CID 171156032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).