8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C28H33N7O2S — CID 134201429

IUPAC8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESc1cc(CN2CCOCC2)ccc1CNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIInChI=1S/C28H33N7O2S/c1-2-4-22-21(3-1)23-24-25(38-28(23)30-27(22)35-11-15-37-16-12-35)26(32-33-31-24)29-17-19-5-7-20(8-6-19)18-34-9-13-36-14-10-34/h5-8H,1-4,9-18H2,(H,29,31,32)
InChIKeyDIXCEGGLRIALAX-UHFFFAOYSA-N
MW531.69 g/mol
LogP3.79
Rot. Bonds6

About 8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 134201429) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is 8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

Compound Name8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
PubChem CID134201429
Molecular FormulaC28H33N7O2S
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC Name8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESc1cc(CN2CCOCC2)ccc1CNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIInChI=1S/C28H33N7O2S/c1-2-4-22-21(3-1)23-24-25(38-28(23)30-27(22)35-11-15-37-16-12-35)26(32-33-31-24)29-17-19-5-7-20(8-6-19)18-34-9-13-36-14-10-34/h5-8H,1-4,9-18H2,(H,29,31,32)
InChIKeyDIXCEGGLRIALAX-UHFFFAOYSA-N
XLogP3.79
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[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 8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The IUPAC name of 8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 134201429) is 8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[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 8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The canonical SMILES for 8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is c1cc(CN2CCOCC2)ccc1CNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3.
What is the InChIKey of 8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The InChIKey is DIXCEGGLRIALAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-2-4-22-21(3-1)23-24-25(38-28(23)30-27(22)35-11-15-37-16-12-35)26(32-33-31-24)29-17-19-5-7-20(8-6-19)18-34-9-13-36-14-10-34/h5-8H,1-4,9-18H2,(H,29,31,32).
What are the key properties of 8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[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 531.69 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-11-thia-9,14,15,16-tetrazatetracyclo[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 134201429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).