[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone

C25H40N4O6S — CID 102244894

About [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone

[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone (PubChem CID 102244894) has the molecular formula C25H40N4O6S and a molecular weight of 524.68 g/mol. Its IUPAC name is [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone
• PubChem CID: 102244894
• Molecular Formula: C25H40N4O6S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.27
• IUPAC Name: [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone
• SMILES: CCOC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCN2CCN(C)CC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H40N4O6S/c1-5-34-25(36-6-2)20-9-7-11-28(20)24(30)19-17-22(33-4)23(18-21(19)29(31)32)35-16-8-10-27-14-12-26(3)13-15-27/h17-18,20,25H,5-16H2,1-4H3/t20-,25?/m0/s1
• InChIKey: QCWLOLRCLUMINB-JINQPTGOSA-N
• XLogP: 3.34
• TPSA: 97.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone?

The IUPAC name of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone (CID 102244894) is [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone.

What is the SMILES notation for [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone?

The canonical SMILES for [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone is CCOC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCN2CCN(C)CC2)cc1[N+](=O)[O-].

What is the InChIKey of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone?

The InChIKey is QCWLOLRCLUMINB-JINQPTGOSA-N. The full InChI is InChI=1S/C25H40N4O6S/c1-5-34-25(36-6-2)20-9-7-11-28(20)24(30)19-17-22(33-4)23(18-21(19)29(31)32)35-16-8-10-27-14-12-26(3)13-15-27/h17-18,20,25H,5-16H2,1-4H3/t20-,25?/m0/s1.

What are the key properties of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone?

[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone has a molecular weight of 524.68 g/mol, XLogP of 3.34, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone is sourced from PubChem (CID 102244894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).