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

C26H28N4OS — CID 171156072

IUPAC1-[(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
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccsc3)C[C@H]2C[C@@H]1Oc1ccccn1
InChIInChI=1S/C26H28N4OS/c1-18-28-22-6-2-3-7-23(22)30(18)24-12-20-15-29(14-19-9-11-32-17-19)16-21(20)13-25(24)31-26-8-4-5-10-27-26/h2-11,17,20-21,24-25H,12-16H2,1H3/t20-,21+,24-,25-/m0/s1
InChIKeyDDHLJFYSDJZSAH-JQOLTRQRSA-N
MW444.60 g/mol
LogP5.33
Rot. Bonds5

About 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

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 (PubChem CID 171156072) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171156072
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name1-[(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
SMILESCc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccsc3)C[C@H]2C[C@@H]1Oc1ccccn1
InChIInChI=1S/C26H28N4OS/c1-18-28-22-6-2-3-7-23(22)30(18)24-12-20-15-29(14-19-9-11-32-17-19)16-21(20)13-25(24)31-26-8-4-5-10-27-26/h2-11,17,20-21,24-25H,12-16H2,1H3/t20-,21+,24-,25-/m0/s1
InChIKeyDDHLJFYSDJZSAH-JQOLTRQRSA-N
XLogP5.33
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3ccsc3)C[C@H]2C[C@@H]1Oc1ccccn1.
What is the InChIKey of 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?
The InChIKey is DDHLJFYSDJZSAH-JQOLTRQRSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-18-28-22-6-2-3-7-23(22)30(18)24-12-20-15-29(14-19-9-11-32-17-19)16-21(20)13-25(24)31-26-8-4-5-10-27-26/h2-11,17,20-21,24-25H,12-16H2,1H3/t20-,21+,24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 444.60 g/mol, XLogP of 5.33, 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)-6-pyridin-2-yloxy-2-(thiophen-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole is sourced from PubChem (CID 171156072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).