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

C23H21N7O2S — CID 142531051

About 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

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 (PubChem CID 142531051) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 142531051
• Molecular Formula: C23H21N7O2S
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.15
• IUPAC Name: 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
• SMILES: CN1Cc2c(Cn3ncc4c5sc(Cc6cccc(=O)[nH]6)nc5n(C)c4c3=O)cccc2N1
• InChI: InChI=1S/C23H21N7O2S/c1-28-12-16-13(5-3-7-17(16)27-28)11-30-23(32)20-15(10-24-30)21-22(29(20)2)26-19(33-21)9-14-6-4-8-18(31)25-14/h3-8,10,27H,9,11-12H2,1-2H3,(H,25,31)
• InChIKey: OVTLREPYXFKJIE-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 100.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1Cc2c(Cn3ncc4c5sc(Cc6cccc(=O)[nH]6)nc5n(C)c4c3=O)cccc2N1.

What is the InChIKey of 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?

The InChIKey is OVTLREPYXFKJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-28-12-16-13(5-3-7-17(16)27-28)11-30-23(32)20-15(10-24-30)21-22(29(20)2)26-19(33-21)9-14-6-4-8-18(31)25-14/h3-8,10,27H,9,11-12H2,1-2H3,(H,25,31).

What are the key properties of 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?

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 has a molecular weight of 459.54 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 142531051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).