[12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate

C48H54N8O9 — CID 144807767

About [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate

[12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate (PubChem CID 144807767) has the molecular formula C48H54N8O9 and a molecular weight of 887.01 g/mol. Its IUPAC name is [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate
• PubChem CID: 144807767
• Molecular Formula: C48H54N8O9
• Molecular Weight: 887.01 g/mol
• Exact Mass: 886.40
• IUPAC Name: [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N(C)CCCN4CCN(Cc5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cc5)CC4)cc13)-c1cc(C(O)C=O)c(COC)c(=O)n1C2
• InChI: InChI=1S/C48H54N8O9/c1-6-32-34-20-31(12-13-39(34)49-44-37(32)25-55-40(44)22-35(43(60)26-57)38(27-64-5)46(55)61)65-48(63)52(4)14-7-15-53-16-18-54(19-17-53)24-29-8-10-30(11-9-29)56-45(50-51-47(56)62)36-21-33(28(2)3)41(58)23-42(36)59/h8-13,20-23,26,28,43,58-60H,6-7,14-19,24-25,27H2,1-5H3,(H,51,62)
• InChIKey: QHLAVRRGDRXSBF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 208.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.01
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate?

The IUPAC name of [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate (CID 144807767) is [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate.

What is the SMILES notation for [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate?

The canonical SMILES for [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate is CCc1c2c(nc3ccc(OC(=O)N(C)CCCN4CCN(Cc5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cc5)CC4)cc13)-c1cc(C(O)C=O)c(COC)c(=O)n1C2.

What is the InChIKey of [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate?

The InChIKey is QHLAVRRGDRXSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N8O9/c1-6-32-34-20-31(12-13-39(34)49-44-37(32)25-55-40(44)22-35(43(60)26-57)38(27-64-5)46(55)61)65-48(63)52(4)14-7-15-53-16-18-54(19-17-53)24-29-8-10-30(11-9-29)56-45(50-51-47(56)62)36-21-33(28(2)3)41(58)23-42(36)59/h8-13,20-23,26,28,43,58-60H,6-7,14-19,24-25,27H2,1-5H3,(H,51,62).

What are the key properties of [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate?

[12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate has a molecular weight of 887.01 g/mol, XLogP of 5.08, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 144807767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).