2-[(4,4-dimethyl-8-propan-2-yl-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

C21H28N4O2S — CID 3411886

IUPAC2-[(4,4-dimethyl-8-propan-2-yl-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(C(C)C)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C21H28N4O2S/c1-6-25(7-8-26)19-18-17(22-11-23-19)15-13-9-21(4,5)27-10-14(13)16(12(2)3)24-20(15)28-18/h11-12,26H,6-10H2,1-5H3
InChIKeyPNOAVVDOXZYJEN-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.03
Rot. Bonds5

About 2-[(4,4-dimethyl-8-propan-2-yl-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-propan-2-yl-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 3411886) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-8-propan-2-yl-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-propan-2-yl-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 CID3411886
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-[(4,4-dimethyl-8-propan-2-yl-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(C(C)C)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C21H28N4O2S/c1-6-25(7-8-26)19-18-17(22-11-23-19)15-13-9-21(4,5)27-10-14(13)16(12(2)3)24-20(15)28-18/h11-12,26H,6-10H2,1-5H3
InChIKeyPNOAVVDOXZYJEN-UHFFFAOYSA-N
XLogP4.03
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4,4-dimethyl-8-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 3411886) is 2-[(4,4-dimethyl-8-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C(C)C)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of 2-[(4,4-dimethyl-8-propan-2-yl-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 PNOAVVDOXZYJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-6-25(7-8-26)19-18-17(22-11-23-19)15-13-9-21(4,5)27-10-14(13)16(12(2)3)24-20(15)28-18/h11-12,26H,6-10H2,1-5H3.
What are the key properties of 2-[(4,4-dimethyl-8-propan-2-yl-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-propan-2-yl-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 400.55 g/mol, XLogP of 4.03, 5 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-propan-2-yl-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 3411886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).