11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

C41H47ClN8O4S2 — CID 139549284

About 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (PubChem CID 139549284) has the molecular formula C41H47ClN8O4S2 and a molecular weight of 815.47 g/mol. Its IUPAC name is 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione.

Molecular Properties

• Compound Name: 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
• PubChem CID: 139549284
• Molecular Formula: C41H47ClN8O4S2
• Molecular Weight: 815.47 g/mol
• Exact Mass: 814.29
• IUPAC Name: 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
• SMILES: CN1C(=O)C(CCCN)NC(=O)C(CCCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(SO)cc3)c2CNC(=O)C1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C41H47ClN8O4S2/c1-50-36(21-27-23-46-33-9-3-2-8-30(27)33)39(52)48-24-31-29(25-12-14-28(56-54)15-13-25)16-17-32(42)37(31)55-40-26(7-6-20-45-40)22-47-34(10-4-18-43)38(51)49-35(41(50)53)11-5-19-44/h2-3,6-9,12-17,20,23,34-36,46-47,54H,4-5,10-11,18-19,21-22,24,43-44H2,1H3,(H,48,52)(H,49,51)
• InChIKey: VGWFIOHQFDASKB-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 191.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.47
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The IUPAC name of 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (CID 139549284) is 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione.

What is the SMILES notation for 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The canonical SMILES for 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is CN1C(=O)C(CCCN)NC(=O)C(CCCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(SO)cc3)c2CNC(=O)C1Cc1c[nH]c2ccccc12.

What is the InChIKey of 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The InChIKey is VGWFIOHQFDASKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClN8O4S2/c1-50-36(21-27-23-46-33-9-3-2-8-30(27)33)39(52)48-24-31-29(25-12-14-28(56-54)15-13-25)16-17-32(42)37(31)55-40-26(7-6-20-45-40)22-47-34(10-4-18-43)38(51)49-35(41(50)53)11-5-19-44/h2-3,6-9,12-17,20,23,34-36,46-47,54H,4-5,10-11,18-19,21-22,24,43-44H2,1H3,(H,48,52)(H,49,51).

What are the key properties of 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione has a molecular weight of 815.47 g/mol, XLogP of 5.72, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11,14-bis(3-aminopropyl)-25-chloro-22-(4-hydroxysulfanylphenyl)-17-(1H-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is sourced from PubChem (CID 139549284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).