[12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate

C49H52N8O10 — CID 138526320

About [12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate

[12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 138526320) has the molecular formula C49H52N8O10 and a molecular weight of 913.00 g/mol. Its IUPAC name is [12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 138526320
• Molecular Formula: C49H52N8O10
• Molecular Weight: 913.00 g/mol
• Exact Mass: 912.38
• IUPAC Name: [12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(c1)cc(C(=O)N1CCN(C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc(C(O)(C=O)CC)c(COC)c3=O)CC1)n2C
• InChI: InChI=1S/C49H52N8O10/c1-7-30-32-19-29(10-11-37(32)52-43-34(30)23-56-39(43)21-36(49(65,8-2)25-58)35(24-66-6)45(56)61)67-48(64)55-15-13-54(14-16-55)46(62)40-18-27-17-28(9-12-38(27)53(40)5)57(47(51)63)44(50)33-20-31(26(3)4)41(59)22-42(33)60/h9-12,17-22,25-26,50,59-60,65H,7-8,13-16,23-24H2,1-6H3,(H2,51,63)/b50-44+
• InChIKey: VVGOVINQYXTFSP-PBFCBGGQSA-N
• XLogP: 5.82
• TPSA: 246.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.00
LogP ≤ 5	5.82
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-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of [12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate (CID 138526320) is [12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for [12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for [12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(c1)cc(C(=O)N1CCN(C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc(C(O)(C=O)CC)c(COC)c3=O)CC1)n2C.

What is the InChIKey of [12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is VVGOVINQYXTFSP-PBFCBGGQSA-N. The full InChI is InChI=1S/C49H52N8O10/c1-7-30-32-19-29(10-11-37(32)52-43-34(30)23-56-39(43)21-36(49(65,8-2)25-58)35(24-66-6)45(56)61)67-48(64)55-15-13-54(14-16-55)46(62)40-18-27-17-28(9-12-38(27)53(40)5)57(47(51)63)44(50)33-20-31(26(3)4)41(59)22-42(33)60/h9-12,17-22,25-26,50,59-60,65H,7-8,13-16,23-24H2,1-6H3,(H2,51,63)/b50-44+.

What are the key properties of [12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate?

[12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 913.00 g/mol, XLogP of 5.82, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 138526320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).