2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol

C26H36N6O4S — CID 11713455

IUPAC2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c23)CO1
InChIInChI=1S/C26H36N6O4S/c1-26(2)15-18-19(16-36-26)23(32-8-13-35-14-9-32)29-25-20(18)21-22(37-25)24(28-17-27-21)31(5-10-33)4-3-30-6-11-34-12-7-30/h17,33H,3-16H2,1-2H3
InChIKeyGJJMKGXNHORNRI-UHFFFAOYSA-N
MW528.68 g/mol
LogP2.06
Rot. Bonds7

About 2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol

2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol (PubChem CID 11713455) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol
PubChem CID11713455
Molecular FormulaC26H36N6O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC Name2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c23)CO1
InChIInChI=1S/C26H36N6O4S/c1-26(2)15-18-19(16-36-26)23(32-8-13-35-14-9-32)29-25-20(18)21-22(37-25)24(28-17-27-21)31(5-10-33)4-3-30-6-11-34-12-7-30/h17,33H,3-16H2,1-2H3
InChIKeyGJJMKGXNHORNRI-UHFFFAOYSA-N
XLogP2.06
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol?
The IUPAC name of 2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol (CID 11713455) is 2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol.
What is the SMILES notation for 2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol?
The canonical SMILES for 2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol is CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCO)CCN5CCOCC5)ncnc4c23)CO1.
What is the InChIKey of 2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol?
The InChIKey is GJJMKGXNHORNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-26(2)15-18-19(16-36-26)23(32-8-13-35-14-9-32)29-25-20(18)21-22(37-25)24(28-17-27-21)31(5-10-33)4-3-30-6-11-34-12-7-30/h17,33H,3-16H2,1-2H3.
What are the key properties of 2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol?
2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol has a molecular weight of 528.68 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-8-morpholin-4-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)-(2-morpholin-4-ylethyl)amino]ethanol is sourced from PubChem (CID 11713455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).