4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine

C28H33N5O2S — CID 3754994

IUPAC4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine
SMILESCC(CCc1ccccc1)Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C28H33N5O2S/c1-18(9-10-19-7-5-4-6-8-19)31-25-24-23(29-17-30-25)22-20-15-28(2,3)35-16-21(20)26(32-27(22)36-24)33-11-13-34-14-12-33/h4-8,17-18H,9-16H2,1-3H3,(H,29,30,31)
InChIKeyOWDWNCYEVWVXBE-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.36
Rot. Bonds6

About 4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine

4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine (PubChem CID 3754994) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine.

Molecular Properties

Compound Name4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine
PubChem CID3754994
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC Name4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine
SMILESCC(CCc1ccccc1)Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C28H33N5O2S/c1-18(9-10-19-7-5-4-6-8-19)31-25-24-23(29-17-30-25)22-20-15-28(2,3)35-16-21(20)26(32-27(22)36-24)33-11-13-34-14-12-33/h4-8,17-18H,9-16H2,1-3H3,(H,29,30,31)
InChIKeyOWDWNCYEVWVXBE-UHFFFAOYSA-N
XLogP5.36
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine?
The IUPAC name of 4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine (CID 3754994) is 4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine.
What is the SMILES notation for 4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine?
The canonical SMILES for 4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine is CC(CCc1ccccc1)Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of 4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine?
The InChIKey is OWDWNCYEVWVXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-18(9-10-19-7-5-4-6-8-19)31-25-24-23(29-17-30-25)22-20-15-28(2,3)35-16-21(20)26(32-27(22)36-24)33-11-13-34-14-12-33/h4-8,17-18H,9-16H2,1-3H3,(H,29,30,31).
What are the key properties of 4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine?
4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine has a molecular weight of 503.67 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-morpholin-4-yl-N-(4-phenylbutan-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-amine is sourced from PubChem (CID 3754994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).