7-methyl-10-[(1-methyltriazol-4-yl)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

C17H16N8OS — CID 159631177

IUPAC7-methyl-10-[(1-methyltriazol-4-yl)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
SMILESCn1cc(Cn2ncc3c4sc(CC5=NCC=C5)nc4n(C)c3c2=O)nn1
InChIInChI=1S/C17H16N8OS/c1-23-8-11(21-22-23)9-25-17(26)14-12(7-19-25)15-16(24(14)2)20-13(27-15)6-10-4-3-5-18-10/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyMPDMIAHMTMUEGG-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.07
Rot. Bonds4

About 7-methyl-10-[(1-methyltriazol-4-yl)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

7-methyl-10-[(1-methyltriazol-4-yl)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 (PubChem CID 159631177) has the molecular formula C17H16N8OS and a molecular weight of 380.44 g/mol. Its IUPAC name is 7-methyl-10-[(1-methyltriazol-4-yl)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.

Molecular Properties

Compound Name7-methyl-10-[(1-methyltriazol-4-yl)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
PubChem CID159631177
Molecular FormulaC17H16N8OS
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name7-methyl-10-[(1-methyltriazol-4-yl)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
SMILESCn1cc(Cn2ncc3c4sc(CC5=NCC=C5)nc4n(C)c3c2=O)nn1
InChIInChI=1S/C17H16N8OS/c1-23-8-11(21-22-23)9-25-17(26)14-12(7-19-25)15-16(24(14)2)20-13(27-15)6-10-4-3-5-18-10/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyMPDMIAHMTMUEGG-UHFFFAOYSA-N
XLogP1.07
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-methyl-10-[(1-methyltriazol-4-yl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[(5-methoxy-1,3-thiazol-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 159068915
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
7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 170028345
4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-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 167158103
10-[[4-(2-aminoprop-2-enyl)-1-methylpyrazol-3-yl]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
CID 167570665
4-[[7-methyl-9-oxo-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-10-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 170028654
7-methyl-10-[(4-methyl-1H-pyrazol-5-yl)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
CID 152829137
ethane;10-(1H-imidazo[4,5-b]pyridin-5-ylmethyl)-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
CID 142530614
7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-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 159115011
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
10-[[2-[bis[(3,4-dimethoxyphenyl)methyl]amino]pyrimidin-4-yl]methyl]-4-(chloromethyl)-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 154589000
4-[[6-amino-4-[[1-methyl-3-[[7-methyl-9-oxo-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-10-yl]methyl]pyrazol-4-yl]methyl]-2-pyridinyl]methyl]-7-methyl-10-[(1-methylpyrazol-3-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 167158223

Frequently Asked Questions

What is the IUPAC name of 7-methyl-10-[(1-methyltriazol-4-yl)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?
The IUPAC name of 7-methyl-10-[(1-methyltriazol-4-yl)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 159631177) is 7-methyl-10-[(1-methyltriazol-4-yl)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.
What is the SMILES notation for 7-methyl-10-[(1-methyltriazol-4-yl)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?
The canonical SMILES for 7-methyl-10-[(1-methyltriazol-4-yl)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 is Cn1cc(Cn2ncc3c4sc(CC5=NCC=C5)nc4n(C)c3c2=O)nn1.
What is the InChIKey of 7-methyl-10-[(1-methyltriazol-4-yl)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?
The InChIKey is MPDMIAHMTMUEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8OS/c1-23-8-11(21-22-23)9-25-17(26)14-12(7-19-25)15-16(24(14)2)20-13(27-15)6-10-4-3-5-18-10/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 7-methyl-10-[(1-methyltriazol-4-yl)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?
7-methyl-10-[(1-methyltriazol-4-yl)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 has a molecular weight of 380.44 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-10-[(1-methyltriazol-4-yl)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 is sourced from PubChem (CID 159631177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).