2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol

C22H30N4O2S — CID 3764964

IUPAC2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H30N4O2S/c1-6-26(7-8-27)20-19-18(23-12-24-20)17-14-10-22(4,5)28-11-15(14)16(9-13(2)3)25-21(17)29-19/h12-13,27H,6-11H2,1-5H3
InChIKeyQLDVPLZWFRDXQZ-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.11
Rot. Bonds6

About 2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol

2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol (PubChem CID 3764964) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol
PubChem CID3764964
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H30N4O2S/c1-6-26(7-8-27)20-19-18(23-12-24-20)17-14-10-22(4,5)28-11-15(14)16(9-13(2)3)25-21(17)29-19/h12-13,27H,6-11H2,1-5H3
InChIKeyQLDVPLZWFRDXQZ-UHFFFAOYSA-N
XLogP4.11
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol?
The IUPAC name of 2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol (CID 3764964) is 2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol.
What is the SMILES notation for 2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol?
The canonical SMILES for 2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol is CCN(CCO)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of 2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol?
The InChIKey is QLDVPLZWFRDXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-6-26(7-8-27)20-19-18(23-12-24-20)17-14-10-22(4,5)28-11-15(14)16(9-13(2)3)25-21(17)29-19/h12-13,27H,6-11H2,1-5H3.
What are the key properties of 2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol?
2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol has a molecular weight of 414.58 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-dimethyl-8-(2-methylpropyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-ethylamino]ethanol is sourced from PubChem (CID 3764964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).