bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid)

C92H120Cl4N20O16 — CID 159768922

About bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid)

bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid) (PubChem CID 159768922) has the molecular formula C92H120Cl4N20O16 and a molecular weight of 1903.91 g/mol. Its IUPAC name is bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid).

Molecular Properties

• Compound Name: bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid)
• PubChem CID: 159768922
• Molecular Formula: C92H120Cl4N20O16
• Molecular Weight: 1903.91 g/mol
• Exact Mass: 1900.79
• IUPAC Name: bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid)
• SMILES: COc1cc(N2CC[C@@H](Oc3cnc(N4C[C@H](C)C[C@@H]4CC(=O)O)cn3)[C@H](C)C2)c(Cl)cn1.COc1cc(N2CC[C@@H](Oc3cnc(N4C[C@H](C)C[C@@H]4CC(=O)O)cn3)[C@H](C)C2)c(Cl)cn1.COc1cc(N2CC[C@@H](Oc3cnc(N4C[C@H](C)C[C@H]4CC(=O)O)cn3)[C@H](C)C2)c(Cl)cn1.COc1cc(N2CC[C@@H](Oc3cnc(N4C[C@H](C)C[C@H]4CC(=O)O)cn3)[C@H](C)C2)c(Cl)cn1
• InChI: InChI=1S/4C23H30ClN5O4/c4*1-14-6-16(7-23(30)31)29(12-14)20-10-27-22(11-25-20)33-19-4-5-28(13-15(19)2)18-8-21(32-3)26-9-17(18)24/h4*8-11,14-16,19H,4-7,12-13H2,1-3H3,(H,30,31)/t2*14-,15-,16+,19-;2*14-,15-,16-,19-/m1111/s1
• InChIKey: NFWBXEHCCNJBJF-JGJZYIDQSA-N
• XLogP: 14.07
• TPSA: 403.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.91
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid)?

The IUPAC name of bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid) (CID 159768922) is bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid).

What is the SMILES notation for bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid)?

The canonical SMILES for bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid) is COc1cc(N2CC[C@@H](Oc3cnc(N4C[C@H](C)C[C@@H]4CC(=O)O)cn3)[C@H](C)C2)c(Cl)cn1.COc1cc(N2CC[C@@H](Oc3cnc(N4C[C@H](C)C[C@@H]4CC(=O)O)cn3)[C@H](C)C2)c(Cl)cn1.COc1cc(N2CC[C@@H](Oc3cnc(N4C[C@H](C)C[C@H]4CC(=O)O)cn3)[C@H](C)C2)c(Cl)cn1.COc1cc(N2CC[C@@H](Oc3cnc(N4C[C@H](C)C[C@H]4CC(=O)O)cn3)[C@H](C)C2)c(Cl)cn1.

What is the InChIKey of bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid)?

The InChIKey is NFWBXEHCCNJBJF-JGJZYIDQSA-N. The full InChI is InChI=1S/4C23H30ClN5O4/c4*1-14-6-16(7-23(30)31)29(12-14)20-10-27-22(11-25-20)33-19-4-5-28(13-15(19)2)18-8-21(32-3)26-9-17(18)24/h4*8-11,14-16,19H,4-7,12-13H2,1-3H3,(H,30,31)/t2*14-,15-,16+,19-;2*14-,15-,16-,19-/m1111/s1.

What are the key properties of bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid)?

bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid) has a molecular weight of 1903.91 g/mol, XLogP of 14.07, 28 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[(2S,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid);bis(2-[(2R,4R)-1-[5-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxypyrazin-2-yl]-4-methylpyrrolidin-2-yl]acetic acid) is sourced from PubChem (CID 159768922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).