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

C33H50N4O2 — CID 144657913

IUPAC2-[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
SMILESCC.O=C(O)CN1CCCC1c1nc2ccccc2n1C1CC2CCCC(C1)N2C1CC2CCCCC(C2)C1
InChIInChI=1S/C31H44N4O2.C2H6/c36-30(37)20-33-14-6-13-29(33)31-32-27-11-3-4-12-28(27)35(31)26-18-23-9-5-10-24(19-26)34(23)25-16-21-7-1-2-8-22(15-21)17-25;1-2/h3-4,11-12,21-26,29H,1-2,5-10,13-20H2,(H,36,37);1-2H3
InChIKeyMIOMWWTVOUNDSF-UHFFFAOYSA-N
MW534.79 g/mol
LogP7.20
Rot. Bonds5

About 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

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 (PubChem CID 144657913) has the molecular formula C33H50N4O2 and a molecular weight of 534.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID144657913
Molecular FormulaC33H50N4O2
Molecular Weight534.79 g/mol
Exact Mass534.39
IUPAC Name2-[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
SMILESCC.O=C(O)CN1CCCC1c1nc2ccccc2n1C1CC2CCCC(C1)N2C1CC2CCCCC(C2)C1
InChIInChI=1S/C31H44N4O2.C2H6/c36-30(37)20-33-14-6-13-29(33)31-32-27-11-3-4-12-28(27)35(31)26-18-23-9-5-10-24(19-26)34(23)25-16-21-7-1-2-8-22(15-21)17-25;1-2/h3-4,11-12,21-26,29H,1-2,5-10,13-20H2,(H,36,37);1-2H3
InChIKeyMIOMWWTVOUNDSF-UHFFFAOYSA-N
XLogP7.20
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.O=C(O)CN1CCCC1c1nc2ccccc2n1C1CC2CCCC(C1)N2C1CC2CCCCC(C2)C1.
What is the InChIKey of 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?
The InChIKey is MIOMWWTVOUNDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O2.C2H6/c36-30(37)20-33-14-6-13-29(33)31-32-27-11-3-4-12-28(27)35(31)26-18-23-9-5-10-24(19-26)34(23)25-16-21-7-1-2-8-22(15-21)17-25;1-2/h3-4,11-12,21-26,29H,1-2,5-10,13-20H2,(H,36,37);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 534.79 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144657913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).