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

C33H48N4O2 — CID 90257293

About 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

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 (PubChem CID 90257293) has the molecular formula C33H48N4O2 and a molecular weight of 532.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90257293
• Molecular Formula: C33H48N4O2
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.38
• IUPAC Name: 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
• SMILES: O=C(O)CN1CCCC[C@H]1Cc1nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
• InChI: InChI=1S/C33H48N4O2/c38-33(39)22-35-15-6-5-10-25(35)21-32-34-30-13-3-4-14-31(30)37(32)29-19-26-11-7-12-27(20-29)36(26)28-17-23-8-1-2-9-24(16-23)18-28/h3-4,13-14,23-29H,1-2,5-12,15-22H2,(H,38,39)/t23-,24+,25-,26-,27+,28?,29?/m0/s1
• InChIKey: DSWUBPMMBDNJSP-HBSDNRLSSA-N
• XLogP: 6.43
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)CN1CCCC[C@H]1Cc1nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.

What is the InChIKey of 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?

The InChIKey is DSWUBPMMBDNJSP-HBSDNRLSSA-N. The full InChI is InChI=1S/C33H48N4O2/c38-33(39)22-35-15-6-5-10-25(35)21-32-34-30-13-3-4-14-31(30)37(32)29-19-26-11-7-12-27(20-29)36(26)28-17-23-8-1-2-9-24(16-23)18-28/h3-4,13-14,23-29H,1-2,5-12,15-22H2,(H,38,39)/t23-,24+,25-,26-,27+,28?,29?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 532.77 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90257293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).