1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole

C28H35N5 — CID 90256812

IUPAC1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole
SMILESc1ccc2c(c1)nc(-c1cnccn1)n2C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C28H35N5/c1-2-10-27-25(9-1)31-28(26-18-29-11-12-30-26)33(27)24-16-21-7-4-8-22(17-24)32(21)23-14-19-5-3-6-20(13-19)15-23/h1-2,9-12,18-24H,3-8,13-17H2/t19-,20+,21-,22+,23?,24?
InChIKeyWAXPTENBBCNPBM-QVGYUHCVSA-N
MW441.62 g/mol
LogP6.02
Rot. Bonds3

About 1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole

1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole (PubChem CID 90256812) has the molecular formula C28H35N5 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole.

Molecular Properties

Compound Name1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole
PubChem CID90256812
Molecular FormulaC28H35N5
Molecular Weight441.62 g/mol
Exact Mass441.29
IUPAC Name1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole
SMILESc1ccc2c(c1)nc(-c1cnccn1)n2C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C28H35N5/c1-2-10-27-25(9-1)31-28(26-18-29-11-12-30-26)33(27)24-16-21-7-4-8-22(17-24)32(21)23-14-19-5-3-6-20(13-19)15-23/h1-2,9-12,18-24H,3-8,13-17H2/t19-,20+,21-,22+,23?,24?
InChIKeyWAXPTENBBCNPBM-QVGYUHCVSA-N
XLogP6.02
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole?
The IUPAC name of 1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole (CID 90256812) is 1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole.
What is the SMILES notation for 1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole?
The canonical SMILES for 1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole is c1ccc2c(c1)nc(-c1cnccn1)n2C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.
What is the InChIKey of 1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole?
The InChIKey is WAXPTENBBCNPBM-QVGYUHCVSA-N. The full InChI is InChI=1S/C28H35N5/c1-2-10-27-25(9-1)31-28(26-18-29-11-12-30-26)33(27)24-16-21-7-4-8-22(17-24)32(21)23-14-19-5-3-6-20(13-19)15-23/h1-2,9-12,18-24H,3-8,13-17H2/t19-,20+,21-,22+,23?,24?.
What are the key properties of 1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole?
1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole has a molecular weight of 441.62 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrazin-2-ylbenzimidazole is sourced from PubChem (CID 90256812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).