2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride

C32H45Cl2N5O — CID 68676234

About 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride

2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 68676234) has the molecular formula C32H45Cl2N5O and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride
• PubChem CID: 68676234
• Molecular Formula: C32H45Cl2N5O
• Molecular Weight: 586.65 g/mol
• Exact Mass: 585.30
• IUPAC Name: 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)N)CC1.Cl.Cl
• InChI: InChI=1S/C32H43N5O.2ClH/c1-23-34-28-11-7-8-12-29(28)37(23)27-21-25-13-14-26(22-27)36(25)20-17-32(24-9-5-4-6-10-24)15-18-35(19-16-32)30(38)31(2,3)33;;/h4-12,25-27H,13-22,33H2,1-3H3;2*1H/t25-,26+,27?
• InChIKey: CMDCOOVDGVACKW-NLJYHSLKSA-N
• XLogP: 6.04
• TPSA: 67.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride?

The IUPAC name of 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride (CID 68676234) is 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride.

What is the SMILES notation for 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride?

The canonical SMILES for 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)N)CC1.Cl.Cl.

What is the InChIKey of 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride?

The InChIKey is CMDCOOVDGVACKW-NLJYHSLKSA-N. The full InChI is InChI=1S/C32H43N5O.2ClH/c1-23-34-28-11-7-8-12-29(28)37(23)27-21-25-13-14-26(22-27)36(25)20-17-32(24-9-5-4-6-10-24)15-18-35(19-16-32)30(38)31(2,3)33;;/h4-12,25-27H,13-22,33H2,1-3H3;2*1H/t25-,26+,27?;;.

What are the key properties of 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride?

2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 586.65 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 68676234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).