2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole

C32H43N5 — CID 10163826

IUPAC2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole
SMILESCN1C2CCC1CN(c1nc3ccccc3n1C1CCN(C3(c4ccccc4)CCCCCC3)CC1)C2
InChIInChI=1S/C32H43N5/c1-34-27-15-16-28(34)24-35(23-27)31-33-29-13-7-8-14-30(29)37(31)26-17-21-36(22-18-26)32(19-9-2-3-10-20-32)25-11-5-4-6-12-25/h4-8,11-14,26-28H,2-3,9-10,15-24H2,1H3
InChIKeyLMFDQKUYLQOGLW-UHFFFAOYSA-N
MW497.73 g/mol
LogP6.21
Rot. Bonds4

About 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole

2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole (PubChem CID 10163826) has the molecular formula C32H43N5 and a molecular weight of 497.73 g/mol. Its IUPAC name is 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole
PubChem CID10163826
Molecular FormulaC32H43N5
Molecular Weight497.73 g/mol
Exact Mass497.35
IUPAC Name2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole
SMILESCN1C2CCC1CN(c1nc3ccccc3n1C1CCN(C3(c4ccccc4)CCCCCC3)CC1)C2
InChIInChI=1S/C32H43N5/c1-34-27-15-16-28(34)24-35(23-27)31-33-29-13-7-8-14-30(29)37(31)26-17-21-36(22-18-26)32(19-9-2-3-10-20-32)25-11-5-4-6-12-25/h4-8,11-14,26-28H,2-3,9-10,15-24H2,1H3
InChIKeyLMFDQKUYLQOGLW-UHFFFAOYSA-N
XLogP6.21
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.73
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole?
The IUPAC name of 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole (CID 10163826) is 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole.
What is the SMILES notation for 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole?
The canonical SMILES for 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole is CN1C2CCC1CN(c1nc3ccccc3n1C1CCN(C3(c4ccccc4)CCCCCC3)CC1)C2.
What is the InChIKey of 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole?
The InChIKey is LMFDQKUYLQOGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5/c1-34-27-15-16-28(34)24-35(23-27)31-33-29-13-7-8-14-30(29)37(31)26-17-21-36(22-18-26)32(19-9-2-3-10-20-32)25-11-5-4-6-12-25/h4-8,11-14,26-28H,2-3,9-10,15-24H2,1H3.
What are the key properties of 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole?
2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole has a molecular weight of 497.73 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole is sourced from PubChem (CID 10163826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).