3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid

C33H50N4O2 — CID 123886126

IUPAC3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC1c1nc2ccccc2n1C1CC2CCCCC1CN2C1CCCCCCCCC1
InChIInChI=1S/C33H50N4O2/c38-32(39)20-22-35-21-12-19-30(35)33-34-28-17-10-11-18-29(28)37(33)31-23-27-16-9-8-13-25(31)24-36(27)26-14-6-4-2-1-3-5-7-15-26/h10-11,17-18,25-27,30-31H,1-9,12-16,19-24H2,(H,38,39)
InChIKeyLRCVZIKTKSVVQB-UHFFFAOYSA-N
MW534.79 g/mol
LogP7.35
Rot. Bonds6

About 3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid

3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid (PubChem CID 123886126) has the molecular formula C33H50N4O2 and a molecular weight of 534.79 g/mol. Its IUPAC name is 3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid
PubChem CID123886126
Molecular FormulaC33H50N4O2
Molecular Weight534.79 g/mol
Exact Mass534.39
IUPAC Name3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC1c1nc2ccccc2n1C1CC2CCCCC1CN2C1CCCCCCCCC1
InChIInChI=1S/C33H50N4O2/c38-32(39)20-22-35-21-12-19-30(35)33-34-28-17-10-11-18-29(28)37(33)31-23-27-16-9-8-13-25(31)24-36(27)26-14-6-4-2-1-3-5-7-15-26/h10-11,17-18,25-27,30-31H,1-9,12-16,19-24H2,(H,38,39)
InChIKeyLRCVZIKTKSVVQB-UHFFFAOYSA-N
XLogP7.35
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[(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
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-[(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
1-methyl-2-[1-[3-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propyl]pyrrolidin-2-yl]benzimidazole
CID 167934115
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
3-cyclopentyl-2-[1-[2-(triazol-2-yl)ethyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949965
3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
CID 125146594
2-[1-[(6R,9S)-7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl]indol-3-yl]-2-oxoacetic acid
CID 134482114
3-(2-cyclopropylbenzimidazol-1-yl)propanoic acid
CID 28752852
3-[(2S)-2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]propanoic acid
CID 141366775

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid (CID 123886126) is 3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid is O=C(O)CCN1CCCC1c1nc2ccccc2n1C1CC2CCCCC1CN2C1CCCCCCCCC1.
What is the InChIKey of 3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is LRCVZIKTKSVVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4O2/c38-32(39)20-22-35-21-12-19-30(35)33-34-28-17-10-11-18-29(28)37(33)31-23-27-16-9-8-13-25(31)24-36(27)26-14-6-4-2-1-3-5-7-15-26/h10-11,17-18,25-27,30-31H,1-9,12-16,19-24H2,(H,38,39).
What are the key properties of 3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid?
3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 534.79 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(7-cyclodecyl-7-azabicyclo[4.2.2]decan-9-yl)benzimidazol-2-yl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 123886126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).