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

C36H59N9O4 — CID 146331940

IUPAC5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole
SMILESCc1cc(CCCCN2CC(C3CN(CCCOCc4cc(C)on4)CCN3C)N(C)CC2C2CN(C)CCN2Cc2cc(C)on2)no1
InChIInChI=1S/C36H59N9O4/c1-27-18-30(37-47-27)10-7-8-12-44-25-34(33-24-43(15-14-41(33)5)11-9-17-46-26-32-20-29(3)49-39-32)42(6)23-36(44)35-22-40(4)13-16-45(35)21-31-19-28(2)48-38-31/h18-20,33-36H,7-17,21-26H2,1-6H3
InChIKeyWPSJDYDPMWOPAD-UHFFFAOYSA-N
MW681.93 g/mol
LogP2.92
Rot. Bonds15

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

5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole (PubChem CID 146331940) has the molecular formula C36H59N9O4 and a molecular weight of 681.93 g/mol. Its IUPAC name is 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole
PubChem CID146331940
Molecular FormulaC36H59N9O4
Molecular Weight681.93 g/mol
Exact Mass681.47
IUPAC Name5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole
SMILESCc1cc(CCCCN2CC(C3CN(CCCOCc4cc(C)on4)CCN3C)N(C)CC2C2CN(C)CCN2Cc2cc(C)on2)no1
InChIInChI=1S/C36H59N9O4/c1-27-18-30(37-47-27)10-7-8-12-44-25-34(33-24-43(15-14-41(33)5)11-9-17-46-26-32-20-29(3)49-39-32)42(6)23-36(44)35-22-40(4)13-16-45(35)21-31-19-28(2)48-38-31/h18-20,33-36H,7-17,21-26H2,1-6H3
InChIKeyWPSJDYDPMWOPAD-UHFFFAOYSA-N
XLogP2.92
TPSA106.76 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.93
LogP ≤ 52.92
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-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]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-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole (CID 146331940) is 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]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-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole is Cc1cc(CCCCN2CC(C3CN(CCCOCc4cc(C)on4)CCN3C)N(C)CC2C2CN(C)CCN2Cc2cc(C)on2)no1.
What is the InChIKey of 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole?
The InChIKey is WPSJDYDPMWOPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N9O4/c1-27-18-30(37-47-27)10-7-8-12-44-25-34(33-24-43(15-14-41(33)5)11-9-17-46-26-32-20-29(3)49-39-32)42(6)23-36(44)35-22-40(4)13-16-45(35)21-31-19-28(2)48-38-31/h18-20,33-36H,7-17,21-26H2,1-6H3.
What are the key properties of 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole?
5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole has a molecular weight of 681.93 g/mol, XLogP of 2.92, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[4-methyl-3-[1-methyl-5-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-2-yl]-4-[4-(5-methyl-1,2-oxazol-3-yl)butyl]piperazin-2-yl]piperazin-1-yl]propoxymethyl]-1,2-oxazole is sourced from PubChem (CID 146331940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).