2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid

C32H48N4O2 — CID 90266842

IUPAC2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC[C@@H]1c1nc2ccccc2n1C1CC2CCC[C@@H](C1)N2C1CCCCCCCCC1
InChIInChI=1S/C32H48N4O2/c37-31(38)23-34-20-11-10-19-30(34)32-33-28-17-8-9-18-29(28)36(32)27-21-25-15-12-16-26(22-27)35(25)24-13-6-4-2-1-3-5-7-14-24/h8-9,17-18,24-27,30H,1-7,10-16,19-23H2,(H,37,38)/t25-,26?,27?,30+/m0/s1
InChIKeyIURPDTABZSLANC-NQGFVAHESA-N
MW520.76 g/mol
LogP7.10
Rot. Bonds5

About 2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid

2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid (PubChem CID 90266842) has the molecular formula C32H48N4O2 and a molecular weight of 520.76 g/mol. Its IUPAC name is 2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
PubChem CID90266842
Molecular FormulaC32H48N4O2
Molecular Weight520.76 g/mol
Exact Mass520.38
IUPAC Name2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC[C@@H]1c1nc2ccccc2n1C1CC2CCC[C@@H](C1)N2C1CCCCCCCCC1
InChIInChI=1S/C32H48N4O2/c37-31(38)23-34-20-11-10-19-30(34)32-33-28-17-8-9-18-29(28)36(32)27-21-25-15-12-16-26(22-27)35(25)24-13-6-4-2-1-3-5-7-14-24/h8-9,17-18,24-27,30H,1-7,10-16,19-23H2,(H,37,38)/t25-,26?,27?,30+/m0/s1
InChIKeyIURPDTABZSLANC-NQGFVAHESA-N
XLogP7.10
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 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) is 2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCCC[C@@H]1c1nc2ccccc2n1C1CC2CCC[C@@H](C1)N2C1CCCCCCCCC1.
What is the InChIKey of 2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
The InChIKey is IURPDTABZSLANC-NQGFVAHESA-N. The full InChI is InChI=1S/C32H48N4O2/c37-31(38)23-34-20-11-10-19-30(34)32-33-28-17-8-9-18-29(28)36(32)27-21-25-15-12-16-26(22-27)35(25)24-13-6-4-2-1-3-5-7-14-24/h8-9,17-18,24-27,30H,1-7,10-16,19-23H2,(H,37,38)/t25-,26?,27?,30+/m0/s1.
What are the key properties of 2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid?
2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid has a molecular weight of 520.76 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[1-[(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 90266842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).