N-[2-(2-ethoxyphenyl)ethyl]-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-amine

C28H33N5O3S — CID 152752548

IUPACN-[2-(2-ethoxyphenyl)ethyl]-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-amine
SMILESCCOc1ccccc1CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C28H33N5O3S/c1-4-35-21-8-6-5-7-18(21)9-10-29-25-24-23(30-17-31-25)22-19-15-28(2,3)36-16-20(19)26(32-27(22)37-24)33-11-13-34-14-12-33/h5-8,17H,4,9-16H2,1-3H3,(H,29,30,31)
InChIKeyUWNPTPXPSHHAMD-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.98
Rot. Bonds7

About N-[2-(2-ethoxyphenyl)ethyl]-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-amine

N-[2-(2-ethoxyphenyl)ethyl]-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-amine (PubChem CID 152752548) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[2-(2-ethoxyphenyl)ethyl]-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-amine.

Molecular Properties

Compound NameN-[2-(2-ethoxyphenyl)ethyl]-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-amine
PubChem CID152752548
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC NameN-[2-(2-ethoxyphenyl)ethyl]-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-amine
SMILESCCOc1ccccc1CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C28H33N5O3S/c1-4-35-21-8-6-5-7-18(21)9-10-29-25-24-23(30-17-31-25)22-19-15-28(2,3)36-16-20(19)26(32-27(22)37-24)33-11-13-34-14-12-33/h5-8,17H,4,9-16H2,1-3H3,(H,29,30,31)
InChIKeyUWNPTPXPSHHAMD-UHFFFAOYSA-N
XLogP4.98
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(2-ethoxyphenyl)ethyl]-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-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethoxyphenyl)ethyl]-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-amine?
The IUPAC name of N-[2-(2-ethoxyphenyl)ethyl]-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-amine (CID 152752548) is N-[2-(2-ethoxyphenyl)ethyl]-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-amine.
What is the SMILES notation for N-[2-(2-ethoxyphenyl)ethyl]-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-amine?
The canonical SMILES for N-[2-(2-ethoxyphenyl)ethyl]-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-amine is CCOc1ccccc1CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of N-[2-(2-ethoxyphenyl)ethyl]-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-amine?
The InChIKey is UWNPTPXPSHHAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-4-35-21-8-6-5-7-18(21)9-10-29-25-24-23(30-17-31-25)22-19-15-28(2,3)36-16-20(19)26(32-27(22)37-24)33-11-13-34-14-12-33/h5-8,17H,4,9-16H2,1-3H3,(H,29,30,31).
What are the key properties of N-[2-(2-ethoxyphenyl)ethyl]-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-amine?
N-[2-(2-ethoxyphenyl)ethyl]-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-amine has a molecular weight of 519.67 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethoxyphenyl)ethyl]-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-amine is sourced from PubChem (CID 152752548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).