5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C24H25N5O4S — CID 22614815

IUPAC5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cccc2c1N1CCN(CCCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)CC1CO2
InChIInChI=1S/C24H25N5O4S/c1-32-16-5-2-6-17-21(16)28-12-11-27(13-15(28)14-33-17)9-4-10-29-23(30)22-20(26-24(29)31)19-18(34-22)7-3-8-25-19/h2-3,5-8,15H,4,9-14H2,1H3,(H,26,31)
InChIKeyXVRHLWPLUQHSPP-UHFFFAOYSA-N
MW479.56 g/mol
LogP2.28
Rot. Bonds5

About 5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 22614815) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID22614815
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cccc2c1N1CCN(CCCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)CC1CO2
InChIInChI=1S/C24H25N5O4S/c1-32-16-5-2-6-17-21(16)28-12-11-27(13-15(28)14-33-17)9-4-10-29-23(30)22-20(26-24(29)31)19-18(34-22)7-3-8-25-19/h2-3,5-8,15H,4,9-14H2,1H3,(H,26,31)
InChIKeyXVRHLWPLUQHSPP-UHFFFAOYSA-N
XLogP2.28
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 22614815) is 5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is COc1cccc2c1N1CCN(CCCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)CC1CO2.
What is the InChIKey of 5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is XVRHLWPLUQHSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-32-16-5-2-6-17-21(16)28-12-11-27(13-15(28)14-33-17)9-4-10-29-23(30)22-20(26-24(29)31)19-18(34-22)7-3-8-25-19/h2-3,5-8,15H,4,9-14H2,1H3,(H,26,31).
What are the key properties of 5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 479.56 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 22614815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).