1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole

C30H42N6 — CID 123268978

IUPAC1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCc1nc(Cc2nc3ccccc3n2C2CC3CCC(C)C(C2)N3C2CC3CCCCC(C3)C2)n[nH]1
InChIInChI=1S/C30H42N6/c1-19-11-12-23-16-25(17-28(19)35(23)24-14-21-7-3-4-8-22(13-21)15-24)36-27-10-6-5-9-26(27)32-30(36)18-29-31-20(2)33-34-29/h5-6,9-10,19,21-25,28H,3-4,7-8,11-18H2,1-2H3,(H,31,33,34)
InChIKeyFMMDSYMWOSAMES-UHFFFAOYSA-N
MW486.71 g/mol
LogP6.22
Rot. Bonds4

About 1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole

1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole (PubChem CID 123268978) has the molecular formula C30H42N6 and a molecular weight of 486.71 g/mol. Its IUPAC name is 1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole
PubChem CID123268978
Molecular FormulaC30H42N6
Molecular Weight486.71 g/mol
Exact Mass486.35
IUPAC Name1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole
SMILESCc1nc(Cc2nc3ccccc3n2C2CC3CCC(C)C(C2)N3C2CC3CCCCC(C3)C2)n[nH]1
InChIInChI=1S/C30H42N6/c1-19-11-12-23-16-25(17-28(19)35(23)24-14-21-7-3-4-8-22(13-21)15-24)36-27-10-6-5-9-26(27)32-30(36)18-29-31-20(2)33-34-29/h5-6,9-10,19,21-25,28H,3-4,7-8,11-18H2,1-2H3,(H,31,33,34)
InChIKeyFMMDSYMWOSAMES-UHFFFAOYSA-N
XLogP6.22
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.71
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole?
The IUPAC name of 1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole (CID 123268978) is 1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole is Cc1nc(Cc2nc3ccccc3n2C2CC3CCC(C)C(C2)N3C2CC3CCCCC(C3)C2)n[nH]1.
What is the InChIKey of 1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole?
The InChIKey is FMMDSYMWOSAMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6/c1-19-11-12-23-16-25(17-28(19)35(23)24-14-21-7-3-4-8-22(13-21)15-24)36-27-10-6-5-9-26(27)32-30(36)18-29-31-20(2)33-34-29/h5-6,9-10,19,21-25,28H,3-4,7-8,11-18H2,1-2H3,(H,31,33,34).
What are the key properties of 1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole?
1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole has a molecular weight of 486.71 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(8-bicyclo[4.3.1]decanyl)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 123268978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).