7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione

C21H24N4O3S — CID 658994

IUPAC7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione
SMILESCC12CCC(=O)N1c1c(sc3nc(N4CCOCC4)c4c(c13)CCCC4)C(=O)N2
InChIInChI=1S/C21H24N4O3S/c1-21-7-6-14(26)25(21)16-15-12-4-2-3-5-13(12)18(24-8-10-28-11-9-24)22-20(15)29-17(16)19(27)23-21/h2-11H2,1H3,(H,23,27)
InChIKeyZVEXIEYAKCXGHF-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.60
Rot. Bonds1

About 7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione

7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione (PubChem CID 658994) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione.

Molecular Properties

Compound Name7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione
PubChem CID658994
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione
SMILESCC12CCC(=O)N1c1c(sc3nc(N4CCOCC4)c4c(c13)CCCC4)C(=O)N2
InChIInChI=1S/C21H24N4O3S/c1-21-7-6-14(26)25(21)16-15-12-4-2-3-5-13(12)18(24-8-10-28-11-9-24)22-20(15)29-17(16)19(27)23-21/h2-11H2,1H3,(H,23,27)
InChIKeyZVEXIEYAKCXGHF-UHFFFAOYSA-N
XLogP2.60
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione?
The IUPAC name of 7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione (CID 658994) is 7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione.
What is the SMILES notation for 7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione?
The canonical SMILES for 7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione is CC12CCC(=O)N1c1c(sc3nc(N4CCOCC4)c4c(c13)CCCC4)C(=O)N2.
What is the InChIKey of 7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione?
The InChIKey is ZVEXIEYAKCXGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21-7-6-14(26)25(21)16-15-12-4-2-3-5-13(12)18(24-8-10-28-11-9-24)22-20(15)29-17(16)19(27)23-21/h2-11H2,1H3,(H,23,27).
What are the key properties of 7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione?
7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione has a molecular weight of 412.52 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-14-morpholin-4-yl-11-thia-3,8,13-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),13,15(20)-tetraene-4,9-dione is sourced from PubChem (CID 658994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).