4,4-dimethyl-8-morpholin-4-yl-N-(quinolin-3-ylmethyl)-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

C28H28N6O2S — CID 11540800

IUPAC4,4-dimethyl-8-morpholin-4-yl-N-(quinolin-3-ylmethyl)-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(NCc5cnc6ccccc6c5)ncnc4c23)CO1
InChIInChI=1S/C28H28N6O2S/c1-28(2)12-19-20(15-36-28)26(34-7-9-35-10-8-34)33-27-22(19)23-24(37-27)25(32-16-31-23)30-14-17-11-18-5-3-4-6-21(18)29-13-17/h3-6,11,13,16H,7-10,12,14-15H2,1-2H3,(H,30,31,32)
InChIKeyCEYMJAXGQTYONY-UHFFFAOYSA-N
MW512.64 g/mol
LogP5.09
Rot. Bonds4

About 4,4-dimethyl-8-morpholin-4-yl-N-(quinolin-3-ylmethyl)-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-(quinolin-3-ylmethyl)-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 11540800) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4,4-dimethyl-8-morpholin-4-yl-N-(quinolin-3-ylmethyl)-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-(quinolin-3-ylmethyl)-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 CID11540800
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name4,4-dimethyl-8-morpholin-4-yl-N-(quinolin-3-ylmethyl)-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(NCc5cnc6ccccc6c5)ncnc4c23)CO1
InChIInChI=1S/C28H28N6O2S/c1-28(2)12-19-20(15-36-28)26(34-7-9-35-10-8-34)33-27-22(19)23-24(37-27)25(32-16-31-23)30-14-17-11-18-5-3-4-6-21(18)29-13-17/h3-6,11,13,16H,7-10,12,14-15H2,1-2H3,(H,30,31,32)
InChIKeyCEYMJAXGQTYONY-UHFFFAOYSA-N
XLogP5.09
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4,4-dimethyl-8-morpholin-4-yl-N-(quinolin-3-ylmethyl)-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-(quinolin-3-ylmethyl)-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-(quinolin-3-ylmethyl)-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 11540800) is 4,4-dimethyl-8-morpholin-4-yl-N-(quinolin-3-ylmethyl)-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-(quinolin-3-ylmethyl)-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-(quinolin-3-ylmethyl)-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(NCc5cnc6ccccc6c5)ncnc4c23)CO1.
What is the InChIKey of 4,4-dimethyl-8-morpholin-4-yl-N-(quinolin-3-ylmethyl)-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 CEYMJAXGQTYONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-28(2)12-19-20(15-36-28)26(34-7-9-35-10-8-34)33-27-22(19)23-24(37-27)25(32-16-31-23)30-14-17-11-18-5-3-4-6-21(18)29-13-17/h3-6,11,13,16H,7-10,12,14-15H2,1-2H3,(H,30,31,32).
What are the key properties of 4,4-dimethyl-8-morpholin-4-yl-N-(quinolin-3-ylmethyl)-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-(quinolin-3-ylmethyl)-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 512.64 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-morpholin-4-yl-N-(quinolin-3-ylmethyl)-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 11540800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).