2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid

C37H42N4O4 — CID 10461319

About 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid

2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid (PubChem CID 10461319) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid
• PubChem CID: 10461319
• Molecular Formula: C37H42N4O4
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.32
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(C(=O)O)c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C37H42N4O4/c1-25-38-31-9-5-6-10-32(31)41(25)30-22-28-12-13-29(23-30)40(28)20-17-37(27-7-3-2-4-8-27)15-18-39(19-16-37)35(36(42)43)26-11-14-33-34(21-26)45-24-44-33/h2-11,14,21,28-30,35H,12-13,15-20,22-24H2,1H3,(H,42,43)/t28-,29+,30?,35?
• InChIKey: QOMFGNPECFGGMF-GFCVCJINSA-N
• XLogP: 6.49
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid (CID 10461319) is 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(C(=O)O)c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid?

The InChIKey is QOMFGNPECFGGMF-GFCVCJINSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-25-38-31-9-5-6-10-32(31)41(25)30-22-28-12-13-29(23-30)40(28)20-17-37(27-7-3-2-4-8-27)15-18-39(19-16-37)35(36(42)43)26-11-14-33-34(21-26)45-24-44-33/h2-11,14,21,28-30,35H,12-13,15-20,22-24H2,1H3,(H,42,43)/t28-,29+,30?,35?.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid?

2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid has a molecular weight of 606.77 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid is sourced from PubChem (CID 10461319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).