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

C25H27N5O4S — CID 10141383

IUPAC5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cccc2c1N1CCN(CCCCn3c(=O)[nH]c4c(sc5ccncc54)c3=O)CC1CO2
InChIInChI=1S/C25H27N5O4S/c1-33-18-5-4-6-19-22(18)29-12-11-28(14-16(29)15-34-19)9-2-3-10-30-24(31)23-21(27-25(30)32)17-13-26-8-7-20(17)35-23/h4-8,13,16H,2-3,9-12,14-15H2,1H3,(H,27,32)
InChIKeyXROLHEMIRCRXID-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.67
Rot. Bonds6

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

5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 10141383) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID10141383
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cccc2c1N1CCN(CCCCn3c(=O)[nH]c4c(sc5ccncc54)c3=O)CC1CO2
InChIInChI=1S/C25H27N5O4S/c1-33-18-5-4-6-19-22(18)29-12-11-28(14-16(29)15-34-19)9-2-3-10-30-24(31)23-21(27-25(30)32)17-13-26-8-7-20(17)35-23/h4-8,13,16H,2-3,9-12,14-15H2,1H3,(H,27,32)
InChIKeyXROLHEMIRCRXID-UHFFFAOYSA-N
XLogP2.67
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-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-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 10141383) is 5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is COc1cccc2c1N1CCN(CCCCn3c(=O)[nH]c4c(sc5ccncc54)c3=O)CC1CO2.
What is the InChIKey of 5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is XROLHEMIRCRXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-33-18-5-4-6-19-22(18)29-12-11-28(14-16(29)15-34-19)9-2-3-10-30-24(31)23-21(27-25(30)32)17-13-26-8-7-20(17)35-23/h4-8,13,16H,2-3,9-12,14-15H2,1H3,(H,27,32).
What are the key properties of 5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 493.59 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 10141383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).