[4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate

C54H68N4O8 — CID 20677093

IUPAC[4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
SMILESCCCCCOC#CC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(O)C(c5ccc6cccc7c6c5NC(C#COCCCCC)(COC(=O)CCCCC)N7)C4O)c(c23)N1
InChIInChI=1S/C54H68N4O8/c1-5-9-13-23-43(59)65-35-53(29-33-63-31-15-11-7-3)55-41-21-17-19-37-25-27-39(49(57-53)45(37)41)47-51(61)48(52(47)62)40-28-26-38-20-18-22-42-46(38)50(40)58-54(56-42,30-34-64-32-16-12-8-4)36-66-44(60)24-14-10-6-2/h17-22,25-28,47-48,51-52,55-58,61-62H,5-16,23-24,31-32,35-36H2,1-4H3
InChIKeyDWVLESRRGIWJRP-UHFFFAOYSA-N
MW901.16 g/mol
LogP10.25
Rot. Bonds22

About [4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate

[4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate (PubChem CID 20677093) has the molecular formula C54H68N4O8 and a molecular weight of 901.16 g/mol. Its IUPAC name is [4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
PubChem CID20677093
Molecular FormulaC54H68N4O8
Molecular Weight901.16 g/mol
Exact Mass900.50
IUPAC Name[4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
SMILESCCCCCOC#CC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(O)C(c5ccc6cccc7c6c5NC(C#COCCCCC)(COC(=O)CCCCC)N7)C4O)c(c23)N1
InChIInChI=1S/C54H68N4O8/c1-5-9-13-23-43(59)65-35-53(29-33-63-31-15-11-7-3)55-41-21-17-19-37-25-27-39(49(57-53)45(37)41)47-51(61)48(52(47)62)40-28-26-38-20-18-22-42-46(38)50(40)58-54(56-42,30-34-64-32-16-12-8-4)36-66-44(60)24-14-10-6-2/h17-22,25-28,47-48,51-52,55-58,61-62H,5-16,23-24,31-32,35-36H2,1-4H3
InChIKeyDWVLESRRGIWJRP-UHFFFAOYSA-N
XLogP10.25
TPSA159.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500901.16
LogP ≤ 510.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The IUPAC name of [4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate (CID 20677093) is [4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate.
What is the SMILES notation for [4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The canonical SMILES for [4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate is CCCCCOC#CC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(O)C(c5ccc6cccc7c6c5NC(C#COCCCCC)(COC(=O)CCCCC)N7)C4O)c(c23)N1.
What is the InChIKey of [4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The InChIKey is DWVLESRRGIWJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N4O8/c1-5-9-13-23-43(59)65-35-53(29-33-63-31-15-11-7-3)55-41-21-17-19-37-25-27-39(49(57-53)45(37)41)47-51(61)48(52(47)62)40-28-26-38-20-18-22-42-46(38)50(40)58-54(56-42,30-34-64-32-16-12-8-4)36-66-44(60)24-14-10-6-2/h17-22,25-28,47-48,51-52,55-58,61-62H,5-16,23-24,31-32,35-36H2,1-4H3.
What are the key properties of [4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
[4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate has a molecular weight of 901.16 g/mol, XLogP of 10.25, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(hexanoyloxymethyl)-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(2-pentoxyethynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate is sourced from PubChem (CID 20677093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).