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

C27H29N5O — CID 171156082

IUPAC1-[(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
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]2C[C@@H]1Oc1ccccn1
InChIInChI=1S/C27H29N5O/c1-19-30-23-9-2-3-10-24(23)32(19)25-14-20-16-31(18-22-8-4-6-12-28-22)17-21(20)15-26(25)33-27-11-5-7-13-29-27/h2-13,20-21,25-26H,14-18H2,1H3/t20-,21+,25-,26-/m0/s1
InChIKeyNFVRUIYSOQLBGP-PJTSNVSCSA-N
MW439.56 g/mol
LogP4.67
Rot. Bonds5

About 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

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 (PubChem CID 171156082) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171156082
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name1-[(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
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]2C[C@@H]1Oc1ccccn1
InChIInChI=1S/C27H29N5O/c1-19-30-23-9-2-3-10-24(23)32(19)25-14-20-16-31(18-22-8-4-6-12-28-22)17-21(20)15-26(25)33-27-11-5-7-13-29-27/h2-13,20-21,25-26H,14-18H2,1H3/t20-,21+,25-,26-/m0/s1
InChIKeyNFVRUIYSOQLBGP-PJTSNVSCSA-N
XLogP4.67
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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)-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)-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-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156032
(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)-6-(2-methylbenzimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171156043
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
(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,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
(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,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)-2-(pyridin-2-ylmethyl)-6-pyridin-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-(pyridin-2-ylmethyl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole (CID 171156082) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]2C[C@@H]1Oc1ccccn1.
What is the InChIKey of 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?
The InChIKey is NFVRUIYSOQLBGP-PJTSNVSCSA-N. The full InChI is InChI=1S/C27H29N5O/c1-19-30-23-9-2-3-10-24(23)32(19)25-14-20-16-31(18-22-8-4-6-12-28-22)17-21(20)15-26(25)33-27-11-5-7-13-29-27/h2-13,20-21,25-26H,14-18H2,1H3/t20-,21+,25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171156082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).