2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone

C26H31Cl2N3O3 — CID 158293963

About 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone

2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone (PubChem CID 158293963) has the molecular formula C26H31Cl2N3O3 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
• PubChem CID: 158293963
• Molecular Formula: C26H31Cl2N3O3
• Molecular Weight: 504.46 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
• SMILES: Cc1ncc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@H]4CCCO4)[C@@H](C)C3)c2C)cc1Cl
• InChI: InChI=1S/C26H31Cl2N3O3/c1-16-14-30(6-7-31(16)26(33)25-5-4-8-34-25)15-21-10-22(27)9-19(17(21)2)12-24(32)20-11-23(28)18(3)29-13-20/h9-11,13,16,25H,4-8,12,14-15H2,1-3H3/t16-,25+/m0/s1
• InChIKey: GLRNCGNNCUWKKN-IVCQMTBJSA-N
• XLogP: 4.64
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone?

The IUPAC name of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone (CID 158293963) is 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone.

What is the SMILES notation for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone?

The canonical SMILES for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone is Cc1ncc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@H]4CCCO4)[C@@H](C)C3)c2C)cc1Cl.

What is the InChIKey of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone?

The InChIKey is GLRNCGNNCUWKKN-IVCQMTBJSA-N. The full InChI is InChI=1S/C26H31Cl2N3O3/c1-16-14-30(6-7-31(16)26(33)25-5-4-8-34-25)15-21-10-22(27)9-19(17(21)2)12-24(32)20-11-23(28)18(3)29-13-20/h9-11,13,16,25H,4-8,12,14-15H2,1-3H3/t16-,25+/m0/s1.

What are the key properties of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone?

2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone has a molecular weight of 504.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 158293963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).