[6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate

C54H60N4O7 — CID 20674180

IUPAC[6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
SMILESCC#CC#CC(=O)CC1(COC(=O)CCCCC)Nc2cccc3c(C4C(O)C(c5ccc6c7c(cccc57)NC(C#COCCCCC)(C#COCCCCC)N6)C4O)ccc(c23)N1
InChIInChI=1S/C54H60N4O7/c1-5-9-13-19-37(59)35-54(36-65-46(60)24-14-10-6-2)57-43-23-18-21-39-41(26-28-45(58-54)48(39)43)50-51(61)49(52(50)62)40-25-27-44-47-38(40)20-17-22-42(47)55-53(56-44,29-33-63-31-15-11-7-3)30-34-64-32-16-12-8-4/h17-18,20-23,25-28,49-52,55-58,61-62H,6-8,10-12,14-16,24,31-32,35-36H2,1-4H3
InChIKeyYMYLPUFWGCLKOB-UHFFFAOYSA-N
MW877.09 g/mol
LogP9.11
Rot. Bonds18

About [6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate

[6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate (PubChem CID 20674180) has the molecular formula C54H60N4O7 and a molecular weight of 877.09 g/mol. Its IUPAC name is [6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
PubChem CID20674180
Molecular FormulaC54H60N4O7
Molecular Weight877.09 g/mol
Exact Mass876.45
IUPAC Name[6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
SMILESCC#CC#CC(=O)CC1(COC(=O)CCCCC)Nc2cccc3c(C4C(O)C(c5ccc6c7c(cccc57)NC(C#COCCCCC)(C#COCCCCC)N6)C4O)ccc(c23)N1
InChIInChI=1S/C54H60N4O7/c1-5-9-13-19-37(59)35-54(36-65-46(60)24-14-10-6-2)57-43-23-18-21-39-41(26-28-45(58-54)48(39)43)50-51(61)49(52(50)62)40-25-27-44-47-38(40)20-17-22-42(47)55-53(56-44,29-33-63-31-15-11-7-3)30-34-64-32-16-12-8-4/h17-18,20-23,25-28,49-52,55-58,61-62H,6-8,10-12,14-16,24,31-32,35-36H2,1-4H3
InChIKeyYMYLPUFWGCLKOB-UHFFFAOYSA-N
XLogP9.11
TPSA150.41 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500877.09
LogP ≤ 59.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The IUPAC name of [6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate (CID 20674180) is [6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate.
What is the SMILES notation for [6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The canonical SMILES for [6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate is CC#CC#CC(=O)CC1(COC(=O)CCCCC)Nc2cccc3c(C4C(O)C(c5ccc6c7c(cccc57)NC(C#COCCCCC)(C#COCCCCC)N6)C4O)ccc(c23)N1.
What is the InChIKey of [6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The InChIKey is YMYLPUFWGCLKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N4O7/c1-5-9-13-19-37(59)35-54(36-65-46(60)24-14-10-6-2)57-43-23-18-21-39-41(26-28-45(58-54)48(39)43)50-51(61)49(52(50)62)40-25-27-44-47-38(40)20-17-22-42(47)55-53(56-44,29-33-63-31-15-11-7-3)30-34-64-32-16-12-8-4/h17-18,20-23,25-28,49-52,55-58,61-62H,6-8,10-12,14-16,24,31-32,35-36H2,1-4H3.
What are the key properties of [6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
[6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate has a molecular weight of 877.09 g/mol, XLogP of 9.11, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[2,2-bis(2-pentoxyethynyl)-1,3-dihydroperimidin-6-yl]-2,4-dihydroxycyclobutyl]-2-(2-oxohepta-3,5-diynyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate is sourced from PubChem (CID 20674180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).