N-[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]-1-oxopropan-2-yl]acetamide

C34H45N5O2 — CID 58728466

About N-[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]-1-oxopropan-2-yl]acetamide

N-[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]-1-oxopropan-2-yl]acetamide (PubChem CID 58728466) has the molecular formula C34H45N5O2 and a molecular weight of 555.77 g/mol. Its IUPAC name is N-[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]-1-oxopropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[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]-1-oxopropan-2-yl]acetamide
• PubChem CID: 58728466
• Molecular Formula: C34H45N5O2
• Molecular Weight: 555.77 g/mol
• Exact Mass: 555.36
• IUPAC Name: N-[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]-1-oxopropan-2-yl]acetamide
• SMILES: CC(=O)NC(C)(C)C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
• InChI: InChI=1S/C34H45N5O2/c1-24-35-30-12-8-9-13-31(30)39(24)29-22-27-14-15-28(23-29)38(27)21-18-34(26-10-6-5-7-11-26)16-19-37(20-17-34)32(41)33(3,4)36-25(2)40/h5-13,27-29H,14-23H2,1-4H3,(H,36,40)/t27-,28+,29?
• InChIKey: KSGSJUFLIJEPMX-ULJKERAFSA-N
• XLogP: 5.38
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.77
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[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]-1-oxopropan-2-yl]acetamide?

The IUPAC name of N-[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]-1-oxopropan-2-yl]acetamide (CID 58728466) is N-[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]-1-oxopropan-2-yl]acetamide.

What is the SMILES notation for N-[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]-1-oxopropan-2-yl]acetamide?

The canonical SMILES for N-[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]-1-oxopropan-2-yl]acetamide is CC(=O)NC(C)(C)C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1.

What is the InChIKey of N-[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]-1-oxopropan-2-yl]acetamide?

The InChIKey is KSGSJUFLIJEPMX-ULJKERAFSA-N. The full InChI is InChI=1S/C34H45N5O2/c1-24-35-30-12-8-9-13-31(30)39(24)29-22-27-14-15-28(23-29)38(27)21-18-34(26-10-6-5-7-11-26)16-19-37(20-17-34)32(41)33(3,4)36-25(2)40/h5-13,27-29H,14-23H2,1-4H3,(H,36,40)/t27-,28+,29?.

What are the key properties of N-[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]-1-oxopropan-2-yl]acetamide?

N-[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]-1-oxopropan-2-yl]acetamide has a molecular weight of 555.77 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 58728466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).