methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate

C24H24N4O5S — CID 661673

IUPACmethyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1
InChIInChI=1S/C24H24N4O5S/c1-31-24(30)17-7-6-14(33-17)12-28-13-25-19-18-15-4-2-3-5-16(15)21(27-8-10-32-11-9-27)26-22(18)34-20(19)23(28)29/h6-7,13H,2-5,8-12H2,1H3
InChIKeyDCNAPIBIORXXSU-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.15
Rot. Bonds4

About methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate

methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate (PubChem CID 661673) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate
PubChem CID661673
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Namemethyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1
InChIInChI=1S/C24H24N4O5S/c1-31-24(30)17-7-6-14(33-17)12-28-13-25-19-18-15-4-2-3-5-16(15)21(27-8-10-32-11-9-27)26-22(18)34-20(19)23(28)29/h6-7,13H,2-5,8-12H2,1H3
InChIKeyDCNAPIBIORXXSU-UHFFFAOYSA-N
XLogP3.15
TPSA99.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate (CID 661673) is methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1.
What is the InChIKey of methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate?
The InChIKey is DCNAPIBIORXXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-31-24(30)17-7-6-14(33-17)12-28-13-25-19-18-15-4-2-3-5-16(15)21(27-8-10-32-11-9-27)26-22(18)34-20(19)23(28)29/h6-7,13H,2-5,8-12H2,1H3.
What are the key properties of methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate?
methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(8-morpholin-4-yl-13-oxo-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-14-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 661673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).