2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid

C32H46N4O2 — CID 90256859

IUPAC2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2nc3ccccc3n2C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)CC1
InChIInChI=1S/C32H46N4O2/c37-31(38)21-34-14-12-24(13-15-34)32-33-29-10-3-4-11-30(29)36(32)28-19-25-8-5-9-26(20-28)35(25)27-17-22-6-1-2-7-23(16-22)18-27/h3-4,10-11,22-28H,1-2,5-9,12-21H2,(H,37,38)/t22-,23+,25-,26+,27?,28?
InChIKeySKCXZBWOEKNYLV-POZCLXNGSA-N
MW518.75 g/mol
LogP6.22
Rot. Bonds5

About 2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid

2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid (PubChem CID 90256859) has the molecular formula C32H46N4O2 and a molecular weight of 518.75 g/mol. Its IUPAC name is 2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
PubChem CID90256859
Molecular FormulaC32H46N4O2
Molecular Weight518.75 g/mol
Exact Mass518.36
IUPAC Name2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2nc3ccccc3n2C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)CC1
InChIInChI=1S/C32H46N4O2/c37-31(38)21-34-14-12-24(13-15-34)32-33-29-10-3-4-11-30(29)36(32)28-19-25-8-5-9-26(20-28)35(25)27-17-22-6-1-2-7-23(16-22)18-27/h3-4,10-11,22-28H,1-2,5-9,12-21H2,(H,37,38)/t22-,23+,25-,26+,27?,28?
InChIKeySKCXZBWOEKNYLV-POZCLXNGSA-N
XLogP6.22
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid (CID 90256859) is 2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(c2nc3ccccc3n2C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)CC1.
What is the InChIKey of 2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
The InChIKey is SKCXZBWOEKNYLV-POZCLXNGSA-N. The full InChI is InChI=1S/C32H46N4O2/c37-31(38)21-34-14-12-24(13-15-34)32-33-29-10-3-4-11-30(29)36(32)28-19-25-8-5-9-26(20-28)35(25)27-17-22-6-1-2-7-23(16-22)18-27/h3-4,10-11,22-28H,1-2,5-9,12-21H2,(H,37,38)/t22-,23+,25-,26+,27?,28?.
What are the key properties of 2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid has a molecular weight of 518.75 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 90256859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).