2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one

C47H42N4O3 — CID 174735258

IUPAC2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one
SMILESCOc1ccccc1NC(c1ccccc1)C(C(=O)C(c1ccc2ccccn12)C(Nc1ccccc1OC)c1ccccc1)c1ccc2ccccn12
InChIInChI=1S/C47H42N4O3/c1-53-41-25-11-9-23-37(41)48-45(33-17-5-3-6-18-33)43(39-29-27-35-21-13-15-31-50(35)39)47(52)44(40-30-28-36-22-14-16-32-51(36)40)46(34-19-7-4-8-20-34)49-38-24-10-12-26-42(38)54-2/h3-32,43-46,48-49H,1-2H3
InChIKeyICEAWHJIIQGENT-UHFFFAOYSA-N
MW710.88 g/mol
LogP10.35
Rot. Bonds14

About 2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one

2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one (PubChem CID 174735258) has the molecular formula C47H42N4O3 and a molecular weight of 710.88 g/mol. Its IUPAC name is 2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one.

Molecular Properties

Compound Name2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one
PubChem CID174735258
Molecular FormulaC47H42N4O3
Molecular Weight710.88 g/mol
Exact Mass710.33
IUPAC Name2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one
SMILESCOc1ccccc1NC(c1ccccc1)C(C(=O)C(c1ccc2ccccn12)C(Nc1ccccc1OC)c1ccccc1)c1ccc2ccccn12
InChIInChI=1S/C47H42N4O3/c1-53-41-25-11-9-23-37(41)48-45(33-17-5-3-6-18-33)43(39-29-27-35-21-13-15-31-50(35)39)47(52)44(40-30-28-36-22-14-16-32-51(36)40)46(34-19-7-4-8-20-34)49-38-24-10-12-26-42(38)54-2/h3-32,43-46,48-49H,1-2H3
InChIKeyICEAWHJIIQGENT-UHFFFAOYSA-N
XLogP10.35
TPSA68.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one?
The IUPAC name of 2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one (CID 174735258) is 2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one.
What is the SMILES notation for 2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one?
The canonical SMILES for 2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one is COc1ccccc1NC(c1ccccc1)C(C(=O)C(c1ccc2ccccn12)C(Nc1ccccc1OC)c1ccccc1)c1ccc2ccccn12.
What is the InChIKey of 2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one?
The InChIKey is ICEAWHJIIQGENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N4O3/c1-53-41-25-11-9-23-37(41)48-45(33-17-5-3-6-18-33)43(39-29-27-35-21-13-15-31-50(35)39)47(52)44(40-30-28-36-22-14-16-32-51(36)40)46(34-19-7-4-8-20-34)49-38-24-10-12-26-42(38)54-2/h3-32,43-46,48-49H,1-2H3.
What are the key properties of 2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one?
2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one has a molecular weight of 710.88 g/mol, XLogP of 10.35, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(indolizin-3-yl)-1,5-bis(2-methoxyanilino)-1,5-diphenylpentan-3-one is sourced from PubChem (CID 174735258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).