2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate

C52H60N6O10 — CID 144926486

About 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate

2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate (PubChem CID 144926486) has the molecular formula C52H60N6O10 and a molecular weight of 929.08 g/mol. Its IUPAC name is 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate
• PubChem CID: 144926486
• Molecular Formula: C52H60N6O10
• Molecular Weight: 929.08 g/mol
• Exact Mass: 928.44
• IUPAC Name: 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(CC=O)c1ccc(CN2CCC(C(=O)N(C)CCC(=O)OC(C)(CC)c3cc4n(c(=O)c3COC=O)Cc3c-4nc4ccc(O)cc4c3CC)CC2)cc1
• InChI: InChI=1S/C52H60N6O10/c1-7-36-38-23-35(61)13-14-43(38)54-48-40(36)28-58-44(48)25-42(41(51(58)66)29-67-30-60)52(5,8-2)68-47(64)17-18-55(6)50(65)33-15-19-56(20-16-33)27-32-9-11-34(12-10-32)57(21-22-59)49(53)39-24-37(31(3)4)45(62)26-46(39)63/h9-14,22-26,30-31,33,53,61-63H,7-8,15-21,27-29H2,1-6H3/b53-49+
• InChIKey: UECQJUQRNZFZPT-JPMYQOAVSA-N
• XLogP: 6.86
• TPSA: 215.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.08
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
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 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate?

The IUPAC name of 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate (CID 144926486) is 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate.

What is the SMILES notation for 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate?

The canonical SMILES for 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(CC=O)c1ccc(CN2CCC(C(=O)N(C)CCC(=O)OC(C)(CC)c3cc4n(c(=O)c3COC=O)Cc3c-4nc4ccc(O)cc4c3CC)CC2)cc1.

What is the InChIKey of 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate?

The InChIKey is UECQJUQRNZFZPT-JPMYQOAVSA-N. The full InChI is InChI=1S/C52H60N6O10/c1-7-36-38-23-35(61)13-14-43(38)54-48-40(36)28-58-44(48)25-42(41(51(58)66)29-67-30-60)52(5,8-2)68-47(64)17-18-55(6)50(65)33-15-19-56(20-16-33)27-32-9-11-34(12-10-32)57(21-22-59)49(53)39-24-37(31(3)4)45(62)26-46(39)63/h9-14,22-26,30-31,33,53,61-63H,7-8,15-21,27-29H2,1-6H3/b53-49+.

What are the key properties of 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate?

2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate has a molecular weight of 929.08 g/mol, XLogP of 6.86, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-ethyl-8-(formyloxymethyl)-2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butan-2-yl 3-[[1-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethyl)amino]phenyl]methyl]piperidine-4-carbonyl]-methylamino]propanoate is sourced from PubChem (CID 144926486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).