[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate

C54H76N4O10 — CID 59081786

IUPAC[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)NC2=CC=CC3C=CC(C4C(O)C(C5C=Cc6cccc7c6C5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4O)=C(N1)C23
InChIInChI=1S/C54H76N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-22,27-30,35,38,45,47-48,50-52,55-58,63-64H,5-16,23-26,31-34H2,1-4H3
InChIKeyHPGGBGGQDRLYDK-UHFFFAOYSA-N
MW941.22 g/mol
LogP7.94
Rot. Bonds26

About [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate

[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate (PubChem CID 59081786) has the molecular formula C54H76N4O10 and a molecular weight of 941.22 g/mol. Its IUPAC name is [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate
PubChem CID59081786
Molecular FormulaC54H76N4O10
Molecular Weight941.22 g/mol
Exact Mass940.56
IUPAC Name[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)NC2=CC=CC3C=CC(C4C(O)C(C5C=Cc6cccc7c6C5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4O)=C(N1)C23
InChIInChI=1S/C54H76N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-22,27-30,35,38,45,47-48,50-52,55-58,63-64H,5-16,23-26,31-34H2,1-4H3
InChIKeyHPGGBGGQDRLYDK-UHFFFAOYSA-N
XLogP7.94
TPSA193.78 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.22
LogP ≤ 57.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
CID 21135123
[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 91379526
[4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate
CID 90743469
[4-[3-[9-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 130346367
2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate
CID 22095392
[(4R)-4-methyl-2-phenyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 98564890
hexyl 3-(1H-inden-1-yl)propanoate
CID 132546238
1H-inden-1-yl hexanoate
CID 19688742
pentyl hexanoate
CID 10886
hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate
CID 3114101
decyl 6-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
CID 40735251
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
CID 71368657

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate?
The IUPAC name of [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate (CID 59081786) is [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate.
What is the SMILES notation for [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate?
The canonical SMILES for [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate is CCCCCC(=O)OCC1(COC(=O)CCCCC)NC2=CC=CC3C=CC(C4C(O)C(C5C=Cc6cccc7c6C5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4O)=C(N1)C23.
What is the InChIKey of [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate?
The InChIKey is HPGGBGGQDRLYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-22,27-30,35,38,45,47-48,50-52,55-58,63-64H,5-16,23-26,31-34H2,1-4H3.
What are the key properties of [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate?
[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate has a molecular weight of 941.22 g/mol, XLogP of 7.94, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate is sourced from PubChem (CID 59081786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).