2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone

C27H36ClN3O2 — CID 146866515

About 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone

2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone (PubChem CID 146866515) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone
• PubChem CID: 146866515
• Molecular Formula: C27H36ClN3O2
• Molecular Weight: 470.06 g/mol
• Exact Mass: 469.25
• IUPAC Name: 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone
• SMILES: C[C@@H]1CC[C@@H](C(=O)Cc2cc(-c3cccc(NC[C@@H]4CCOC(C)(C)C4)c3)c(Cl)cn2)CN1
• InChI: InChI=1S/C27H36ClN3O2/c1-18-7-8-21(16-29-18)26(32)13-23-12-24(25(28)17-31-23)20-5-4-6-22(11-20)30-15-19-9-10-33-27(2,3)14-19/h4-6,11-12,17-19,21,29-30H,7-10,13-16H2,1-3H3/t18-,19-,21-/m1/s1
• InChIKey: SMDWXDSBMOOYAW-SFHLNBCPSA-N
• XLogP: 5.52
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.06
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone?

The IUPAC name of 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone (CID 146866515) is 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone.

What is the SMILES notation for 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone?

The canonical SMILES for 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone is C[C@@H]1CC[C@@H](C(=O)Cc2cc(-c3cccc(NC[C@@H]4CCOC(C)(C)C4)c3)c(Cl)cn2)CN1.

What is the InChIKey of 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone?

The InChIKey is SMDWXDSBMOOYAW-SFHLNBCPSA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-18-7-8-21(16-29-18)26(32)13-23-12-24(25(28)17-31-23)20-5-4-6-22(11-20)30-15-19-9-10-33-27(2,3)14-19/h4-6,11-12,17-19,21,29-30H,7-10,13-16H2,1-3H3/t18-,19-,21-/m1/s1.

What are the key properties of 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone?

2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone has a molecular weight of 470.06 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[3-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R,6R)-6-methylpiperidin-3-yl]ethanone is sourced from PubChem (CID 146866515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).