3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one

C24H33N3O — CID 90264569

IUPAC3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C24H33N3O/c28-24-25-22-9-1-2-10-23(22)27(24)21-14-18-7-4-8-19(15-21)26(18)20-12-16-5-3-6-17(11-16)13-20/h1-2,9-10,16-21H,3-8,11-15H2,(H,25,28)/t16-,17+,18-,19+,20?,21?
InChIKeyVDJAKLICUWFTET-BPUPTYSTSA-N
MW379.55 g/mol
LogP4.86
Rot. Bonds2

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

3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one (PubChem CID 90264569) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one
PubChem CID90264569
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C24H33N3O/c28-24-25-22-9-1-2-10-23(22)27(24)21-14-18-7-4-8-19(15-21)26(18)20-12-16-5-3-6-17(11-16)13-20/h1-2,9-10,16-21H,3-8,11-15H2,(H,25,28)/t16-,17+,18-,19+,20?,21?
InChIKeyVDJAKLICUWFTET-BPUPTYSTSA-N
XLogP4.86
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 139765668
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate
CID 158433145
3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
CID 70115038
3-(4-aminocyclohexyl)-1H-benzimidazol-2-one
CID 23092402
1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyrazin-2-yl)quinoxalin-2-one
CID 118242030
1-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one
CID 123165896
2-[3-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
CID 90268077
2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid
CID 118242069
3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 51245637
3-[1-[[3-(aminomethyl)cyclohexyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968406
1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione
CID 159984300

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one (CID 90264569) is 3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.
What is the InChIKey of 3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one?
The InChIKey is VDJAKLICUWFTET-BPUPTYSTSA-N. The full InChI is InChI=1S/C24H33N3O/c28-24-25-22-9-1-2-10-23(22)27(24)21-14-18-7-4-8-19(15-21)26(18)20-12-16-5-3-6-17(11-16)13-20/h1-2,9-10,16-21H,3-8,11-15H2,(H,25,28)/t16-,17+,18-,19+,20?,21?.
What are the key properties of 3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one?
3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one has a molecular weight of 379.55 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 90264569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).