indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate

C39H35N7O6 — CID 136501852

About indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate

indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate (PubChem CID 136501852) has the molecular formula C39H35N7O6 and a molecular weight of 697.75 g/mol. Its IUPAC name is indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate
• PubChem CID: 136501852
• Molecular Formula: C39H35N7O6
• Molecular Weight: 697.75 g/mol
• Exact Mass: 697.26
• IUPAC Name: indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCNC(=O)Oc3cccc4c5nc6ccccc6cc5cn34)c2)c(O)cc1O
• InChI: InChI=1S/C39H35N7O6/c1-23(2)28-20-29(34(48)21-33(28)47)37-42-43-38(49)46(37)27-10-11-31-25(19-27)12-14-44(31)15-17-51-16-13-40-39(50)52-35-9-5-8-32-36-26(22-45(32)35)18-24-6-3-4-7-30(24)41-36/h3-12,14,18-23,47-48H,13,15-17H2,1-2H3,(H,40,50)(H,43,49)
• InChIKey: ULWFSDBBYNQCTP-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 160.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.75
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate?

The IUPAC name of indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate (CID 136501852) is indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate.

What is the SMILES notation for indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate?

The canonical SMILES for indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCNC(=O)Oc3cccc4c5nc6ccccc6cc5cn34)c2)c(O)cc1O.

What is the InChIKey of indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate?

The InChIKey is ULWFSDBBYNQCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N7O6/c1-23(2)28-20-29(34(48)21-33(28)47)37-42-43-38(49)46(37)27-10-11-31-25(19-27)12-14-44(31)15-17-51-16-13-40-39(50)52-35-9-5-8-32-36-26(22-45(32)35)18-24-6-3-4-7-30(24)41-36/h3-12,14,18-23,47-48H,13,15-17H2,1-2H3,(H,40,50)(H,43,49).

What are the key properties of indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate?

indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate has a molecular weight of 697.75 g/mol, XLogP of 6.48, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for indolizino[1,2-b]quinolin-9-yl N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 136501852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).