5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole

C38H63N9O5 — CID 155013388

IUPAC5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole
SMILESCc1cc(CCCCN2CCN(C)C(C3CN(C)C(C4CN(CCCOCc5cc(C)on5)CCN4C)CN3CCOCc3cc(C)on3)C2)no1
InChIInChI=1S/C38H63N9O5/c1-29-20-32(39-50-29)10-7-8-11-45-15-14-43(5)36(25-45)38-23-44(6)37(26-47(38)17-19-49-28-34-22-31(3)52-41-34)35-24-46(16-13-42(35)4)12-9-18-48-27-33-21-30(2)51-40-33/h20-22,35-38H,7-19,23-28H2,1-6H3
InChIKeyRXWHKMASTDQSFE-UHFFFAOYSA-N
MW725.98 g/mol
LogP2.94
Rot. Bonds18

About 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole

5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole (PubChem CID 155013388) has the molecular formula C38H63N9O5 and a molecular weight of 725.98 g/mol. Its IUPAC name is 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole
PubChem CID155013388
Molecular FormulaC38H63N9O5
Molecular Weight725.98 g/mol
Exact Mass725.50
IUPAC Name5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole
SMILESCc1cc(CCCCN2CCN(C)C(C3CN(C)C(C4CN(CCCOCc5cc(C)on5)CCN4C)CN3CCOCc3cc(C)on3)C2)no1
InChIInChI=1S/C38H63N9O5/c1-29-20-32(39-50-29)10-7-8-11-45-15-14-43(5)36(25-45)38-23-44(6)37(26-47(38)17-19-49-28-34-22-31(3)52-41-34)35-24-46(16-13-42(35)4)12-9-18-48-27-33-21-30(2)51-40-33/h20-22,35-38H,7-19,23-28H2,1-6H3
InChIKeyRXWHKMASTDQSFE-UHFFFAOYSA-N
XLogP2.94
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.98
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole (CID 155013388) is 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole is Cc1cc(CCCCN2CCN(C)C(C3CN(C)C(C4CN(CCCOCc5cc(C)on5)CCN4C)CN3CCOCc3cc(C)on3)C2)no1.
What is the InChIKey of 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole?
The InChIKey is RXWHKMASTDQSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63N9O5/c1-29-20-32(39-50-29)10-7-8-11-45-15-14-43(5)36(25-45)38-23-44(6)37(26-47(38)17-19-49-28-34-22-31(3)52-41-34)35-24-46(16-13-42(35)4)12-9-18-48-27-33-21-30(2)51-40-33/h20-22,35-38H,7-19,23-28H2,1-6H3.
What are the key properties of 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole?
5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole has a molecular weight of 725.98 g/mol, XLogP of 2.94, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[1-methyl-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]-4-[2-[(5-methyl-1,2-oxazol-3-yl)methoxy]ethyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole is sourced from PubChem (CID 155013388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).