[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone

C22H28N4O2 — CID 121497369

About [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone

[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone (PubChem CID 121497369) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone
• PubChem CID: 121497369
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone
• SMILES: Cc1ccc(-c2cccc(C(=O)N3C[C@H](O)[C@@H](N4CCN(C)CC4)C3)c2)cn1
• InChI: InChI=1S/C22H28N4O2/c1-16-6-7-19(13-23-16)17-4-3-5-18(12-17)22(28)26-14-20(21(27)15-26)25-10-8-24(2)9-11-25/h3-7,12-13,20-21,27H,8-11,14-15H2,1-2H3/t20-,21-/m0/s1
• InChIKey: HGZHMEBFKCPLSM-SFTDATJTSA-N
• XLogP: 1.49
• TPSA: 59.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone?

The IUPAC name of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone (CID 121497369) is [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone.

What is the SMILES notation for [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone?

The canonical SMILES for [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone is Cc1ccc(-c2cccc(C(=O)N3C[C@H](O)[C@@H](N4CCN(C)CC4)C3)c2)cn1.

What is the InChIKey of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone?

The InChIKey is HGZHMEBFKCPLSM-SFTDATJTSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16-6-7-19(13-23-16)17-4-3-5-18(12-17)22(28)26-14-20(21(27)15-26)25-10-8-24(2)9-11-25/h3-7,12-13,20-21,27H,8-11,14-15H2,1-2H3/t20-,21-/m0/s1.

What are the key properties of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone?

[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone has a molecular weight of 380.49 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone is sourced from PubChem (CID 121497369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).