2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid

C33H48N4O2 — CID 126703776

IUPAC2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
SMILESC[C@@H]1CC[C@H]2C[C@@H](n3c([C@@H]4CCCCN4CC(=O)O)nc4ccccc43)C[C@@H]1N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C33H48N4O2/c1-22-13-14-25-19-27(20-31(22)36(25)26-17-23-8-2-3-9-24(16-23)18-26)37-29-11-5-4-10-28(29)34-33(37)30-12-6-7-15-35(30)21-32(38)39/h4-5,10-11,22-27,30-31H,2-3,6-9,12-21H2,1H3,(H,38,39)/t22-,23-,24+,25+,26?,27-,30+,31+/m1/s1
InChIKeyFYKAXPURGSKIKN-ZTAKZNFJSA-N
MW532.77 g/mol
LogP6.81
Rot. Bonds5

About 2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid

2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid (PubChem CID 126703776) has the molecular formula C33H48N4O2 and a molecular weight of 532.77 g/mol. Its IUPAC name is 2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
PubChem CID126703776
Molecular FormulaC33H48N4O2
Molecular Weight532.77 g/mol
Exact Mass532.38
IUPAC Name2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
SMILESC[C@@H]1CC[C@H]2C[C@@H](n3c([C@@H]4CCCCN4CC(=O)O)nc4ccccc43)C[C@@H]1N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C33H48N4O2/c1-22-13-14-25-19-27(20-31(22)36(25)26-17-23-8-2-3-9-24(16-23)18-26)37-29-11-5-4-10-28(29)34-33(37)30-12-6-7-15-35(30)21-32(38)39/h4-5,10-11,22-27,30-31H,2-3,6-9,12-21H2,1H3,(H,38,39)/t22-,23-,24+,25+,26?,27-,30+,31+/m1/s1
InChIKeyFYKAXPURGSKIKN-ZTAKZNFJSA-N
XLogP6.81
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid with MolForge

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Related Compounds

2-[(2R)-2-[1-[(1R,3S,5R,6S)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid
CID 126703758
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-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
CID 90266842
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-[(2S)-2-[[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetic acid
CID 90257293
(2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 152923093
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
2-[2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid
CID 123407668
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
ethyl 3-[(1R,5R,6S)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate
CID 134444539
2-[(E)-[1-[(1S,3R,5S,6R)-6-methyl-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methylideneamino]oxyacetic acid
CID 126703756
2-[1-[4-[(1R,5S)-8-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
CID 123153333

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid (CID 126703776) is 2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid is C[C@@H]1CC[C@H]2C[C@@H](n3c([C@@H]4CCCCN4CC(=O)O)nc4ccccc43)C[C@@H]1N2C1C[C@H]2CCCC[C@@H](C1)C2.
What is the InChIKey of 2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
The InChIKey is FYKAXPURGSKIKN-ZTAKZNFJSA-N. The full InChI is InChI=1S/C33H48N4O2/c1-22-13-14-25-19-27(20-31(22)36(25)26-17-23-8-2-3-9-24(16-23)18-26)37-29-11-5-4-10-28(29)34-33(37)30-12-6-7-15-35(30)21-32(38)39/h4-5,10-11,22-27,30-31H,2-3,6-9,12-21H2,1H3,(H,38,39)/t22-,23-,24+,25+,26?,27-,30+,31+/m1/s1.
What are the key properties of 2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid has a molecular weight of 532.77 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[1-[(1S,3R,5S,6R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 126703776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).