1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole

C30H39N5O — CID 90257196

IUPAC1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole
SMILESCOc1cnc(-c2nc3ccccc3n2C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)cn1
InChIInChI=1S/C30H39N5O/c1-36-29-19-31-27(18-32-29)30-33-26-11-4-5-12-28(26)35(30)25-16-22-9-6-10-23(17-25)34(22)24-14-20-7-2-3-8-21(13-20)15-24/h4-5,11-12,18-25H,2-3,6-10,13-17H2,1H3/t20-,21+,22-,23+,24?,25?
InChIKeyNORRMTRHMDODPV-GEVDVRMCSA-N
MW485.68 g/mol
LogP6.42
Rot. Bonds4

About 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole

1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole (PubChem CID 90257196) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole.

Molecular Properties

Compound Name1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole
PubChem CID90257196
Molecular FormulaC30H39N5O
Molecular Weight485.68 g/mol
Exact Mass485.32
IUPAC Name1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole
SMILESCOc1cnc(-c2nc3ccccc3n2C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)cn1
InChIInChI=1S/C30H39N5O/c1-36-29-19-31-27(18-32-29)30-33-26-11-4-5-12-28(26)35(30)25-16-22-9-6-10-23(17-25)34(22)24-14-20-7-2-3-8-21(13-20)15-24/h4-5,11-12,18-25H,2-3,6-10,13-17H2,1H3/t20-,21+,22-,23+,24?,25?
InChIKeyNORRMTRHMDODPV-GEVDVRMCSA-N
XLogP6.42
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole?
The IUPAC name of 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole (CID 90257196) is 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole.
What is the SMILES notation for 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole?
The canonical SMILES for 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole is COc1cnc(-c2nc3ccccc3n2C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)cn1.
What is the InChIKey of 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole?
The InChIKey is NORRMTRHMDODPV-GEVDVRMCSA-N. The full InChI is InChI=1S/C30H39N5O/c1-36-29-19-31-27(18-32-29)30-33-26-11-4-5-12-28(26)35(30)25-16-22-9-6-10-23(17-25)34(22)24-14-20-7-2-3-8-21(13-20)15-24/h4-5,11-12,18-25H,2-3,6-10,13-17H2,1H3/t20-,21+,22-,23+,24?,25?.
What are the key properties of 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole?
1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole has a molecular weight of 485.68 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-methoxypyrazin-2-yl)benzimidazole is sourced from PubChem (CID 90257196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).