N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide

C28H29Cl2N3O — CID 44562654

About N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide

N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (PubChem CID 44562654) has the molecular formula C28H29Cl2N3O and a molecular weight of 494.47 g/mol. Its IUPAC name is N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
• PubChem CID: 44562654
• Molecular Formula: C28H29Cl2N3O
• Molecular Weight: 494.47 g/mol
• Exact Mass: 493.17
• IUPAC Name: N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
• SMILES: CC(=O)NCC1(c2ccccn2)C[C@@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
• InChI: InChI=1S/C28H29Cl2N3O/c1-19(34)32-18-28(26-12-6-7-15-31-26)16-20-13-14-21(17-28)33(20)27(22-8-2-4-10-24(22)29)23-9-3-5-11-25(23)30/h2-12,15,20-21,27H,13-14,16-18H2,1H3,(H,32,34)/t20-,21-/m0/s1
• InChIKey: GRJYWHVHJJCBMS-SFTDATJTSA-N
• XLogP: 6.18
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?

The IUPAC name of N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (CID 44562654) is N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.

What is the SMILES notation for N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?

The canonical SMILES for N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is CC(=O)NCC1(c2ccccn2)C[C@@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.

What is the InChIKey of N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?

The InChIKey is GRJYWHVHJJCBMS-SFTDATJTSA-N. The full InChI is InChI=1S/C28H29Cl2N3O/c1-19(34)32-18-28(26-12-6-7-15-31-26)16-20-13-14-21(17-28)33(20)27(22-8-2-4-10-24(22)29)23-9-3-5-11-25(23)30/h2-12,15,20-21,27H,13-14,16-18H2,1H3,(H,32,34)/t20-,21-/m0/s1.

What are the key properties of N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide?

N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide has a molecular weight of 494.47 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is sourced from PubChem (CID 44562654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).