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

C29H31Cl2N3O — CID 118718282

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

N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (PubChem CID 118718282) has the molecular formula C29H31Cl2N3O and a molecular weight of 508.49 g/mol. Its IUPAC name is N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
• PubChem CID: 118718282
• Molecular Formula: C29H31Cl2N3O
• Molecular Weight: 508.49 g/mol
• Exact Mass: 507.18
• IUPAC Name: N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
• SMILES: CC(=O)NCC1(c2ncccc2C)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
• InChI: InChI=1S/C29H31Cl2N3O/c1-19-8-7-15-32-28(19)29(18-33-20(2)35)16-21-13-14-22(17-29)34(21)27(23-9-3-5-11-25(23)30)24-10-4-6-12-26(24)31/h3-12,15,21-22,27H,13-14,16-18H2,1-2H3,(H,33,35)/t21-,22+,29?
• InChIKey: TZBMHGJJIOTYPK-UXPFIZAPSA-N
• XLogP: 6.49
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide (CID 118718282) is N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide.

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

The canonical SMILES for N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is CC(=O)NCC1(c2ncccc2C)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.

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

The InChIKey is TZBMHGJJIOTYPK-UXPFIZAPSA-N. The full InChI is InChI=1S/C29H31Cl2N3O/c1-19-8-7-15-32-28(19)29(18-33-20(2)35)16-21-13-14-22(17-29)34(21)27(23-9-3-5-11-25(23)30)24-10-4-6-12-26(24)31/h3-12,15,21-22,27H,13-14,16-18H2,1-2H3,(H,33,35)/t21-,22+,29?.

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

N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide has a molecular weight of 508.49 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide is sourced from PubChem (CID 118718282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).