5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole

C37H61N9O4 — CID 155077173

IUPAC5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole
SMILESCc1cc(CCCCN2CC(C3CN(C)CCN3CCOCc3cc(C)on3)N(C)CC2C2CN(C)CCN2CCCc2cc(C)on2)no1
InChIInChI=1S/C37H61N9O4/c1-28-20-31(38-48-28)10-7-8-12-46-26-34(35-23-41(4)15-17-45(35)18-19-47-27-33-22-30(3)50-40-33)43(6)25-37(46)36-24-42(5)14-16-44(36)13-9-11-32-21-29(2)49-39-32/h20-22,34-37H,7-19,23-27H2,1-6H3
InChIKeyAVTMIFRBKOWJPN-UHFFFAOYSA-N
MW695.95 g/mol
LogP2.96
Rot. Bonds16

About 5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole

5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole (PubChem CID 155077173) has the molecular formula C37H61N9O4 and a molecular weight of 695.95 g/mol. Its IUPAC name is 5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole
PubChem CID155077173
Molecular FormulaC37H61N9O4
Molecular Weight695.95 g/mol
Exact Mass695.48
IUPAC Name5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole
SMILESCc1cc(CCCCN2CC(C3CN(C)CCN3CCOCc3cc(C)on3)N(C)CC2C2CN(C)CCN2CCCc2cc(C)on2)no1
InChIInChI=1S/C37H61N9O4/c1-28-20-31(38-48-28)10-7-8-12-46-26-34(35-23-41(4)15-17-45(35)18-19-47-27-33-22-30(3)50-40-33)43(6)25-37(46)36-24-42(5)14-16-44(36)13-9-11-32-21-29(2)49-39-32/h20-22,34-37H,7-19,23-27H2,1-6H3
InChIKeyAVTMIFRBKOWJPN-UHFFFAOYSA-N
XLogP2.96
TPSA106.76 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole (CID 155077173) is 5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole is Cc1cc(CCCCN2CC(C3CN(C)CCN3CCOCc3cc(C)on3)N(C)CC2C2CN(C)CCN2CCCc2cc(C)on2)no1.
What is the InChIKey of 5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
The InChIKey is AVTMIFRBKOWJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N9O4/c1-28-20-31(38-48-28)10-7-8-12-46-26-34(35-23-41(4)15-17-45(35)18-19-47-27-33-22-30(3)50-40-33)43(6)25-37(46)36-24-42(5)14-16-44(36)13-9-11-32-21-29(2)49-39-32/h20-22,34-37H,7-19,23-27H2,1-6H3.
What are the key properties of 5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole?
5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole has a molecular weight of 695.95 g/mol, XLogP of 2.96, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-[4-methyl-2-[1-methyl-5-[4-methyl-1-[3-(5-methyl-1,2-oxazol-3-yl)propyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]ethoxymethyl]-1,2-oxazole is sourced from PubChem (CID 155077173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).