4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol

C44H88N4O12 — CID 170272988

IUPAC4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol
SMILESCCN(CC)CC(O)COCCOCC(COCCOCC(O)CN1CC1C)(COCCOCC(O)CN1CC1C)COC(C)(C)CCOC(C)(C)CC(O)CN1CC1C
InChIInChI=1S/C44H88N4O12/c1-10-45(11-2)24-39(50)28-53-14-17-56-31-44(32-57-18-15-54-29-40(51)26-47-22-36(47)4,33-58-19-16-55-30-41(52)27-48-23-37(48)5)34-60-42(6,7)12-13-59-43(8,9)20-38(49)25-46-21-35(46)3/h35-41,49-52H,10-34H2,1-9H3
InChIKeyWPQSHTQHEFSJSQ-UHFFFAOYSA-N
MW865.20 g/mol
LogP1.34
Rot. Bonds40

About 4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol

4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol (PubChem CID 170272988) has the molecular formula C44H88N4O12 and a molecular weight of 865.20 g/mol. Its IUPAC name is 4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol.

Molecular Properties

Compound Name4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol
PubChem CID170272988
Molecular FormulaC44H88N4O12
Molecular Weight865.20 g/mol
Exact Mass864.64
IUPAC Name4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol
SMILESCCN(CC)CC(O)COCCOCC(COCCOCC(O)CN1CC1C)(COCCOCC(O)CN1CC1C)COC(C)(C)CCOC(C)(C)CC(O)CN1CC1C
InChIInChI=1S/C44H88N4O12/c1-10-45(11-2)24-39(50)28-53-14-17-56-31-44(32-57-18-15-54-29-40(51)26-47-22-36(47)4,33-58-19-16-55-30-41(52)27-48-23-37(48)5)34-60-42(6,7)12-13-59-43(8,9)20-38(49)25-46-21-35(46)3/h35-41,49-52H,10-34H2,1-9H3
InChIKeyWPQSHTQHEFSJSQ-UHFFFAOYSA-N
XLogP1.34
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.20
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol 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

1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol
CID 156808054
2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol
CID 170273314
1-(diethylamino)-3-(2,5-dimethyl-4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3880838
1-[bis(2-hydroxyethyl)amino]-3-[2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[3-[bis(2-hydroxyethyl)amino]propoxymethyl]-3-propoxypropoxy]propan-2-ol
CID 129270890
3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol
CID 156808061
1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol
CID 90250386
1-(3-butoxy-2-hydroxypropyl)piperidine-2-carbaldehyde
CID 107264385
[2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium
CID 89209628
1-(2,4-dimethylpiperidin-1-yl)-3-(2-methoxyethoxy)propan-2-ol
CID 106991982
1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol
CID 129270703
1-(4-tert-butylcyclohexyl)oxy-3-(diethylamino)propan-2-ol
CID 2870541
1-(3-butoxy-2-methoxypropyl)-2-methylaziridine
CID 153396392

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol?
The IUPAC name of 4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol (CID 170272988) is 4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol.
What is the SMILES notation for 4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol?
The canonical SMILES for 4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol is CCN(CC)CC(O)COCCOCC(COCCOCC(O)CN1CC1C)(COCCOCC(O)CN1CC1C)COC(C)(C)CCOC(C)(C)CC(O)CN1CC1C.
What is the InChIKey of 4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol?
The InChIKey is WPQSHTQHEFSJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N4O12/c1-10-45(11-2)24-39(50)28-53-14-17-56-31-44(32-57-18-15-54-29-40(51)26-47-22-36(47)4,33-58-19-16-55-30-41(52)27-48-23-37(48)5)34-60-42(6,7)12-13-59-43(8,9)20-38(49)25-46-21-35(46)3/h35-41,49-52H,10-34H2,1-9H3.
What are the key properties of 4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol?
4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol has a molecular weight of 865.20 g/mol, XLogP of 1.34, 40 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol is sourced from PubChem (CID 170272988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).