[12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate

C51H60N8O9 — CID 144807574

About [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate

[12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 144807574) has the molecular formula C51H60N8O9 and a molecular weight of 929.09 g/mol. Its IUPAC name is [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate
• PubChem CID: 144807574
• Molecular Formula: C51H60N8O9
• Molecular Weight: 929.09 g/mol
• Exact Mass: 928.45
• IUPAC Name: [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(CN2CCN(C3CCN(C(=O)Oc4ccc5nc6c(c(CC)c5c4)Cn4c-6cc(C(C)(O)CC)c(COC=O)c4=O)CC3)CC2)cc1
• InChI: InChI=1S/C51H60N8O9/c1-6-35-37-22-34(12-13-42(37)54-46-39(35)27-58-43(46)24-41(51(5,66)7-2)40(48(58)63)28-67-29-60)68-50(65)57-16-14-32(15-17-57)56-20-18-55(19-21-56)26-31-8-10-33(11-9-31)59(49(53)64)47(52)38-23-36(30(3)4)44(61)25-45(38)62/h8-13,22-25,29-30,32,52,61-62,66H,6-7,14-21,26-28H2,1-5H3,(H2,53,64)/b52-47+
• InChIKey: ZBASJFJSDAIGEO-BDTUKWSKSA-N
• XLogP: 6.50
• TPSA: 228.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.09
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate?

The IUPAC name of [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate (CID 144807574) is [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(CN2CCN(C3CCN(C(=O)Oc4ccc5nc6c(c(CC)c5c4)Cn4c-6cc(C(C)(O)CC)c(COC=O)c4=O)CC3)CC2)cc1.

What is the InChIKey of [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate?

The InChIKey is ZBASJFJSDAIGEO-BDTUKWSKSA-N. The full InChI is InChI=1S/C51H60N8O9/c1-6-35-37-22-34(12-13-42(37)54-46-39(35)27-58-43(46)24-41(51(5,66)7-2)40(48(58)63)28-67-29-60)68-50(65)57-16-14-32(15-17-57)56-20-18-55(19-21-56)26-31-8-10-33(11-9-31)59(49(53)64)47(52)38-23-36(30(3)4)44(61)25-45(38)62/h8-13,22-25,29-30,32,52,61-62,66H,6-7,14-21,26-28H2,1-5H3,(H2,53,64)/b52-47+.

What are the key properties of [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate?

[12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 929.09 g/mol, XLogP of 6.50, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 144807574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).