2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate

C42H81N7O9 — CID 167290398

IUPAC2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate
SMILESCCC(COC(=O)CCNCCCN1CCN(C)CC1)(COC(=O)CCNCCCN1CCN(C)CC1)COC(=O)CCC(C)(C)N(CCCCO)CCC(=O)OC
InChIInChI=1S/C42H81N7O9/c1-7-42(35-57-39(53)13-19-43-17-10-21-47-29-25-45(4)26-30-47,36-58-40(54)14-20-44-18-11-22-48-31-27-46(5)28-32-48)34-56-38(52)12-16-41(2,3)49(23-8-9-33-50)24-15-37(51)55-6/h43-44,50H,7-36H2,1-6H3
InChIKeyJQRVMZXFRVXYKD-UHFFFAOYSA-N
MW828.15 g/mol
LogP1.44
Rot. Bonds32

About 2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate

2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate (PubChem CID 167290398) has the molecular formula C42H81N7O9 and a molecular weight of 828.15 g/mol. Its IUPAC name is 2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate
PubChem CID167290398
Molecular FormulaC42H81N7O9
Molecular Weight828.15 g/mol
Exact Mass827.61
IUPAC Name2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate
SMILESCCC(COC(=O)CCNCCCN1CCN(C)CC1)(COC(=O)CCNCCCN1CCN(C)CC1)COC(=O)CCC(C)(C)N(CCCCO)CCC(=O)OC
InChIInChI=1S/C42H81N7O9/c1-7-42(35-57-39(53)13-19-43-17-10-21-47-29-25-45(4)26-30-47,36-58-40(54)14-20-44-18-11-22-48-31-27-46(5)28-32-48)34-56-38(52)12-16-41(2,3)49(23-8-9-33-50)24-15-37(51)55-6/h43-44,50H,7-36H2,1-6H3
InChIKeyJQRVMZXFRVXYKD-UHFFFAOYSA-N
XLogP1.44
TPSA165.69 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.15
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate?
The IUPAC name of 2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate (CID 167290398) is 2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate.
What is the SMILES notation for 2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate?
The canonical SMILES for 2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate is CCC(COC(=O)CCNCCCN1CCN(C)CC1)(COC(=O)CCNCCCN1CCN(C)CC1)COC(=O)CCC(C)(C)N(CCCCO)CCC(=O)OC.
What is the InChIKey of 2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate?
The InChIKey is JQRVMZXFRVXYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81N7O9/c1-7-42(35-57-39(53)13-19-43-17-10-21-47-29-25-45(4)26-30-47,36-58-40(54)14-20-44-18-11-22-48-31-27-46(5)28-32-48)34-56-38(52)12-16-41(2,3)49(23-8-9-33-50)24-15-37(51)55-6/h43-44,50H,7-36H2,1-6H3.
What are the key properties of 2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate?
2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate has a molecular weight of 828.15 g/mol, XLogP of 1.44, 32 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate is sourced from PubChem (CID 167290398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).