2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione

C35H43N5O5S2 — CID 58584404

About 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 58584404) has the molecular formula C35H43N5O5S2 and a molecular weight of 677.89 g/mol. Its IUPAC name is 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 58584404
• Molecular Formula: C35H43N5O5S2
• Molecular Weight: 677.89 g/mol
• Exact Mass: 677.27
• IUPAC Name: 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCN2CCN(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1N
• InChI: InChI=1S/C35H43N5O5S2/c1-4-46-35(47-5-2)28-13-8-14-39(28)34(43)26-19-29(44-3)30(20-27(26)36)45-22-38-17-15-37(16-18-38)21-40-32(41)24-11-6-9-23-10-7-12-25(31(23)24)33(40)42/h6-7,9-12,19-20,28,35H,4-5,8,13-18,21-22,36H2,1-3H3/t28-/m0/s1
• InChIKey: KQEHPYYCNAVNKC-NDEPHWFRSA-N
• XLogP: 5.08
• TPSA: 108.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.89
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 58584404) is 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione is CCSC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCN2CCN(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1N.

What is the InChIKey of 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is KQEHPYYCNAVNKC-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H43N5O5S2/c1-4-46-35(47-5-2)28-13-8-14-39(28)34(43)26-19-29(44-3)30(20-27(26)36)45-22-38-17-15-37(16-18-38)21-40-32(41)24-11-6-9-23-10-7-12-25(31(23)24)33(40)42/h6-7,9-12,19-20,28,35H,4-5,8,13-18,21-22,36H2,1-3H3/t28-/m0/s1.

What are the key properties of 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione?

2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 677.89 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 58584404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).