4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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

C26H29N5O2S — CID 1002006

IUPAC4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCc5ccccc5)ncnc4c23)CO1
InChIInChI=1S/C26H29N5O2S/c1-26(2)14-18-19(15-33-26)24(31-10-12-32-13-11-31)30-25-20(18)21-22(34-25)23(29-16-28-21)27-9-8-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H,27,28,29)
InChIKeyHMGIYQVHTJTPQT-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.58
Rot. Bonds5

About 4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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-(2-phenylethyl)-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 1002006) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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-(2-phenylethyl)-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 CID1002006
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCc5ccccc5)ncnc4c23)CO1
InChIInChI=1S/C26H29N5O2S/c1-26(2)14-18-19(15-33-26)24(31-10-12-32-13-11-31)30-25-20(18)21-22(34-25)23(29-16-28-21)27-9-8-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H,27,28,29)
InChIKeyHMGIYQVHTJTPQT-UHFFFAOYSA-N
XLogP4.58
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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 1002006) is 4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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 CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCc5ccccc5)ncnc4c23)CO1.
What is the InChIKey of 4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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 HMGIYQVHTJTPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-26(2)14-18-19(15-33-26)24(31-10-12-32-13-11-31)30-25-20(18)21-22(34-25)23(29-16-28-21)27-9-8-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H,27,28,29).
What are the key properties of 4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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-(2-phenylethyl)-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 475.62 g/mol, XLogP of 4.58, 5 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-(2-phenylethyl)-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 1002006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).