[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone

C22H28N4O2 — CID 134703358

About [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone

[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (PubChem CID 134703358) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
• PubChem CID: 134703358
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
• SMILES: CN1CCN(c2ccc(C(=O)N3C[C@@H](Cc4ccccn4)[C@H](O)C3)cc2)CC1
• InChI: InChI=1S/C22H28N4O2/c1-24-10-12-25(13-11-24)20-7-5-17(6-8-20)22(28)26-15-18(21(27)16-26)14-19-4-2-3-9-23-19/h2-9,18,21,27H,10-16H2,1H3/t18-,21-/m1/s1
• InChIKey: VZEIVBOJNRXPCT-WIYYLYMNSA-N
• XLogP: 1.51
• TPSA: 59.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?

The IUPAC name of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (CID 134703358) is [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.

What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?

The canonical SMILES for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is CN1CCN(c2ccc(C(=O)N3C[C@@H](Cc4ccccn4)[C@H](O)C3)cc2)CC1.

What is the InChIKey of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?

The InChIKey is VZEIVBOJNRXPCT-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-24-10-12-25(13-11-24)20-7-5-17(6-8-20)22(28)26-15-18(21(27)16-26)14-19-4-2-3-9-23-19/h2-9,18,21,27H,10-16H2,1H3/t18-,21-/m1/s1.

What are the key properties of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?

[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone has a molecular weight of 380.49 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is sourced from PubChem (CID 134703358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).