2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone

C36H44N4O2 — CID 58728391

IUPAC2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone
SMILESO=C(Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C2CC2)CC1)C1CC1
InChIInChI=1S/C36H44N4O2/c41-33(25-10-11-25)24-34-37-31-8-4-5-9-32(31)40(34)30-22-28-14-15-29(23-30)39(28)21-18-36(27-6-2-1-3-7-27)16-19-38(20-17-36)35(42)26-12-13-26/h1-9,25-26,28-30H,10-24H2/t28-,29+,30?
InChIKeyQJPIDMUJIFSHAM-BWMKXQIXSA-N
MW564.77 g/mol
LogP6.09
Rot. Bonds9

About 2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone

2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone (PubChem CID 58728391) has the molecular formula C36H44N4O2 and a molecular weight of 564.77 g/mol. Its IUPAC name is 2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone
PubChem CID58728391
Molecular FormulaC36H44N4O2
Molecular Weight564.77 g/mol
Exact Mass564.35
IUPAC Name2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone
SMILESO=C(Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C2CC2)CC1)C1CC1
InChIInChI=1S/C36H44N4O2/c41-33(25-10-11-25)24-34-37-31-8-4-5-9-32(31)40(34)30-22-28-14-15-29(23-30)39(28)21-18-36(27-6-2-1-3-7-27)16-19-38(20-17-36)35(42)26-12-13-26/h1-9,25-26,28-30H,10-24H2/t28-,29+,30?
InChIKeyQJPIDMUJIFSHAM-BWMKXQIXSA-N
XLogP6.09
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone?
The IUPAC name of 2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone (CID 58728391) is 2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone?
The canonical SMILES for 2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone is O=C(Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C2CC2)CC1)C1CC1.
What is the InChIKey of 2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone?
The InChIKey is QJPIDMUJIFSHAM-BWMKXQIXSA-N. The full InChI is InChI=1S/C36H44N4O2/c41-33(25-10-11-25)24-34-37-31-8-4-5-9-32(31)40(34)30-22-28-14-15-29(23-30)39(28)21-18-36(27-6-2-1-3-7-27)16-19-38(20-17-36)35(42)26-12-13-26/h1-9,25-26,28-30H,10-24H2/t28-,29+,30?.
What are the key properties of 2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone?
2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone has a molecular weight of 564.77 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,5S)-8-[2-[1-(cyclopropanecarbonyl)-4-phenylpiperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-yl]-1-cyclopropylethanone is sourced from PubChem (CID 58728391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).