10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C25H21N5OS — CID 167675821

IUPAC10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCC(c1ccccc1)c1nc2c(s1)c1cnn(Cc3cccc4c3C=NC4)c(=O)c1n2C
InChIInChI=1S/C25H21N5OS/c1-15(16-7-4-3-5-8-16)24-28-23-22(32-24)20-13-27-30(25(31)21(20)29(23)2)14-18-10-6-9-17-11-26-12-19(17)18/h3-10,12-13,15H,11,14H2,1-2H3
InChIKeyQFFMIFYCIFVWIA-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.48
Rot. Bonds4

About 10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 167675821) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID167675821
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCC(c1ccccc1)c1nc2c(s1)c1cnn(Cc3cccc4c3C=NC4)c(=O)c1n2C
InChIInChI=1S/C25H21N5OS/c1-15(16-7-4-3-5-8-16)24-28-23-22(32-24)20-13-27-30(25(31)21(20)29(23)2)14-18-10-6-9-17-11-26-12-19(17)18/h3-10,12-13,15H,11,14H2,1-2H3
InChIKeyQFFMIFYCIFVWIA-UHFFFAOYSA-N
XLogP4.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

4-[benzenesulfonyl(1H-isoindol-4-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167586379
4-(1H-indazol-4-ylmethyl)-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167533330
4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide
CID 167628350
10-(1H-indol-4-ylmethyl)-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167535950
4-benzylsulfonyl-7-methyl-10-[(1-methylindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 157316579
3-[[10-(1H-indazol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methylamino]cyclopropane-1,2-dione
CID 163575847
4-(aminomethyl)-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 150091094
10-[(4-acetylphenyl)methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;4-[amino(1H-pyrazol-5-yl)methyl]-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile;10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carboxamide;7-methyl-10-[(4-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167616135
10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 154589003
7-methyl-10-[(2-methyl-1,3-dihydroindazol-4-yl)methyl]-4-[(6-oxo-1H-pyridin-2-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 142531051
10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 158553865
4-[(4,7-dimethyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)methyl]-2-methylbenzoic acid
CID 155660670

Frequently Asked Questions

What is the IUPAC name of 10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 167675821) is 10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is CC(c1ccccc1)c1nc2c(s1)c1cnn(Cc3cccc4c3C=NC4)c(=O)c1n2C.
What is the InChIKey of 10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is QFFMIFYCIFVWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-15(16-7-4-3-5-8-16)24-28-23-22(32-24)20-13-27-30(25(31)21(20)29(23)2)14-18-10-6-9-17-11-26-12-19(17)18/h3-10,12-13,15H,11,14H2,1-2H3.
What are the key properties of 10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 439.54 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1H-isoindol-4-ylmethyl)-7-methyl-4-(1-phenylethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 167675821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).