ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate

C53H64N8O9 — CID 144807746

About ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate

ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 144807746) has the molecular formula C53H64N8O9 and a molecular weight of 957.14 g/mol. Its IUPAC name is ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 144807746
• Molecular Formula: C53H64N8O9
• Molecular Weight: 957.14 g/mol
• Exact Mass: 956.48
• IUPAC Name: ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC.CCNC(=O)C1NN=C(c2cc(C(C)C)c(O)cc2O)N1c1ccc2c(ccn2CCC2CCN(C(=O)Oc3ccc4c(c3)C(CC)=C3Cn5c(cc(C(C)O)c(COC=O)c5=O)C3N4)CC2)c1
• InChI: InChI=1S/C51H58N8O9.C2H6/c1-6-34-37-21-33(9-10-41(37)53-46-39(34)25-58-43(46)23-36(29(5)61)40(50(58)65)26-67-27-60)68-51(66)57-17-13-30(14-18-57)12-16-56-19-15-31-20-32(8-11-42(31)56)59-47(54-55-48(59)49(64)52-7-2)38-22-35(28(3)4)44(62)24-45(38)63;1-2/h8-11,15,19-24,27-30,46,48,53,55,61-63H,6-7,12-14,16-18,25-26H2,1-5H3,(H,52,64);1-2H3
• InChIKey: TXJVCFIUHABKHF-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 212.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	957.14
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate (CID 144807746) is ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate is CC.CCNC(=O)C1NN=C(c2cc(C(C)C)c(O)cc2O)N1c1ccc2c(ccn2CCC2CCN(C(=O)Oc3ccc4c(c3)C(CC)=C3Cn5c(cc(C(C)O)c(COC=O)c5=O)C3N4)CC2)c1.

What is the InChIKey of ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is TXJVCFIUHABKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N8O9.C2H6/c1-6-34-37-21-33(9-10-41(37)53-46-39(34)25-58-43(46)23-36(29(5)61)40(50(58)65)26-67-27-60)68-51(66)57-17-13-30(14-18-57)12-16-56-19-15-31-20-32(8-11-42(31)56)59-47(54-55-48(59)49(64)52-7-2)38-22-35(28(3)4)44(62)24-45(38)63;1-2/h8-11,15,19-24,27-30,46,48,53,55,61-63H,6-7,12-14,16-18,25-26H2,1-5H3,(H,52,64);1-2H3.

What are the key properties of ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate?

ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 957.14 g/mol, XLogP of 7.97, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[12-ethyl-8-(formyloxymethyl)-7-(1-hydroxyethyl)-9-oxo-5a,11-dihydro-5H-indolizino[1,2-b]quinolin-2-yl] 4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,5-dihydro-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 144807746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).