20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane

C28H50N4O3S — CID 175801989

IUPAC20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane
SMILESCN1CCN(CC2COC3CCCC(CCOC4NSC5CNCC(C6CCC(CC6)O2)C45)C3)CC1
InChIInChI=1S/C28H50N4O3S/c1-31-10-12-32(13-11-31)18-24-19-34-23-4-2-3-20(15-23)9-14-33-28-27-25(16-29-17-26(27)36-30-28)21-5-7-22(35-24)8-6-21/h20-30H,2-19H2,1H3
InChIKeyOBYBUAZMKZWJLQ-UHFFFAOYSA-N
MW522.80 g/mol
LogP2.96
Rot. Bonds2

About 20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane

20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane (PubChem CID 175801989) has the molecular formula C28H50N4O3S and a molecular weight of 522.80 g/mol. Its IUPAC name is 20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane.

Molecular Properties

Compound Name20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane
PubChem CID175801989
Molecular FormulaC28H50N4O3S
Molecular Weight522.80 g/mol
Exact Mass522.36
IUPAC Name20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane
SMILESCN1CCN(CC2COC3CCCC(CCOC4NSC5CNCC(C6CCC(CC6)O2)C45)C3)CC1
InChIInChI=1S/C28H50N4O3S/c1-31-10-12-32(13-11-31)18-24-19-34-23-4-2-3-20(15-23)9-14-33-28-27-25(16-29-17-26(27)36-30-28)21-5-7-22(35-24)8-6-21/h20-30H,2-19H2,1H3
InChIKeyOBYBUAZMKZWJLQ-UHFFFAOYSA-N
XLogP2.96
TPSA58.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.80
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane with MolForge

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Related Compounds

10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane
CID 175801923
2-[(4-methylpiperazin-1-yl)methyl]morpholine
CID 14627568
1-(1,3-dioxan-4-ylmethyl)-4-methylpiperazine
CID 130160141
4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane
CID 54379759
[2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol
CID 176917788
N-[[5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]methyl]ethanamine
CID 55069730
1-(oxiran-2-ylmethyl)pyrrolidine
CID 13313617
1-[[(2R)-oxiran-2-yl]methyl]pyrrolidine
CID 40505235
2-(azetidin-1-ylmethyl)morpholine
CID 68846635
1-methyl-4-(pyrrolidin-3-ylmethyl)piperazine
CID 14627372
4-(oxiran-2-ylmethyl)thiomorpholine
CID 43210672
ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one
CID 171516221

Frequently Asked Questions

What is the IUPAC name of 20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane?
The IUPAC name of 20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane (CID 175801989) is 20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane.
What is the SMILES notation for 20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane?
The canonical SMILES for 20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane is CN1CCN(CC2COC3CCCC(CCOC4NSC5CNCC(C6CCC(CC6)O2)C45)C3)CC1.
What is the InChIKey of 20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane?
The InChIKey is OBYBUAZMKZWJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N4O3S/c1-31-10-12-32(13-11-31)18-24-19-34-23-4-2-3-20(15-23)9-14-33-28-27-25(16-29-17-26(27)36-30-28)21-5-7-22(35-24)8-6-21/h20-30H,2-19H2,1H3.
What are the key properties of 20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane?
20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane has a molecular weight of 522.80 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-7-thia-4,8-diazapentacyclo[20.2.2.12,6.113,17.09,28]octacosane is sourced from PubChem (CID 175801989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).