4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C23H27N5O2S — CID 75166034

IUPAC4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1CCc2c(sc3ncnc(NC(CO)c4ccccc4)c23)C1
InChIInChI=1S/C23H27N5O2S/c1-27(2)11-6-9-20(30)28-12-10-17-19(13-28)31-23-21(17)22(24-15-25-23)26-18(14-29)16-7-4-3-5-8-16/h3-9,15,18,29H,10-14H2,1-2H3,(H,24,25,26)
InChIKeyWTHITBDGABQSRK-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.84
Rot. Bonds7

About 4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 75166034) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
PubChem CID75166034
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1CCc2c(sc3ncnc(NC(CO)c4ccccc4)c23)C1
InChIInChI=1S/C23H27N5O2S/c1-27(2)11-6-9-20(30)28-12-10-17-19(13-28)31-23-21(17)22(24-15-25-23)26-18(14-29)16-7-4-3-5-8-16/h3-9,15,18,29H,10-14H2,1-2H3,(H,24,25,26)
InChIKeyWTHITBDGABQSRK-UHFFFAOYSA-N
XLogP2.84
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The IUPAC name of 4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 75166034) is 4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is CN(C)CC=CC(=O)N1CCc2c(sc3ncnc(NC(CO)c4ccccc4)c23)C1.
What is the InChIKey of 4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The InChIKey is WTHITBDGABQSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-27(2)11-6-9-20(30)28-12-10-17-19(13-28)31-23-21(17)22(24-15-25-23)26-18(14-29)16-7-4-3-5-8-16/h3-9,15,18,29H,10-14H2,1-2H3,(H,24,25,26).
What are the key properties of 4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 437.57 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[3-[(2-hydroxy-1-phenylethyl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 75166034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).