1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole

C29H44N4 — CID 144657971

IUPAC1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole
SMILESCCC1CC(CC)CC(N2C3CCCC2CC(n2c(C4CCCN4)nc4ccccc42)C3)C1
InChIInChI=1S/C29H44N4/c1-3-20-15-21(4-2)17-24(16-20)32-22-9-7-10-23(32)19-25(18-22)33-28-13-6-5-11-26(28)31-29(33)27-12-8-14-30-27/h5-6,11,13,20-25,27,30H,3-4,7-10,12,14-19H2,1-2H3
InChIKeyANAAUCLVPYZPHE-UHFFFAOYSA-N
MW448.70 g/mol
LogP6.62
Rot. Bonds5

About 1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole

1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole (PubChem CID 144657971) has the molecular formula C29H44N4 and a molecular weight of 448.70 g/mol. Its IUPAC name is 1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole.

Molecular Properties

Compound Name1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole
PubChem CID144657971
Molecular FormulaC29H44N4
Molecular Weight448.70 g/mol
Exact Mass448.36
IUPAC Name1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole
SMILESCCC1CC(CC)CC(N2C3CCCC2CC(n2c(C4CCCN4)nc4ccccc42)C3)C1
InChIInChI=1S/C29H44N4/c1-3-20-15-21(4-2)17-24(16-20)32-22-9-7-10-23(32)19-25(18-22)33-28-13-6-5-11-26(28)31-29(33)27-12-8-14-30-27/h5-6,11,13,20-25,27,30H,3-4,7-10,12,14-19H2,1-2H3
InChIKeyANAAUCLVPYZPHE-UHFFFAOYSA-N
XLogP6.62
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole with MolForge

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Related Compounds

2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid
CID 144657998
1-hexyl-2-pyrrolidin-2-ylbenzimidazole
CID 175346334
ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate
CID 144657506
1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one
CID 90264508
2-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid;ethane
CID 144657913
2-(azepan-2-yl)-1-propan-2-ylbenzimidazole
CID 64559378
2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
CID 90266842
(4E)-4-[4-[(5R)-9-[(5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 172956015
(4E)-4-ethoxyimino-4-[4-[(1R,5S)-9-(7-ethyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
CID 118097847
2-piperidin-2-yl-1-(2,2,2-trifluoroethyl)benzimidazole
CID 62388125
1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-[1-[2-(5-methoxypentoxy)ethyl]piperidin-3-yl]benzimidazole
CID 123952644
ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
CID 66819528

Frequently Asked Questions

What is the IUPAC name of 1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole?
The IUPAC name of 1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole (CID 144657971) is 1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole.
What is the SMILES notation for 1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole?
The canonical SMILES for 1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole is CCC1CC(CC)CC(N2C3CCCC2CC(n2c(C4CCCN4)nc4ccccc42)C3)C1.
What is the InChIKey of 1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole?
The InChIKey is ANAAUCLVPYZPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4/c1-3-20-15-21(4-2)17-24(16-20)32-22-9-7-10-23(32)19-25(18-22)33-28-13-6-5-11-26(28)31-29(33)27-12-8-14-30-27/h5-6,11,13,20-25,27,30H,3-4,7-10,12,14-19H2,1-2H3.
What are the key properties of 1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole?
1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole has a molecular weight of 448.70 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2-pyrrolidin-2-ylbenzimidazole is sourced from PubChem (CID 144657971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).