4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene

C40H36N12S — CID 126691372

IUPAC4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
SMILESCc1ncc(C)n2nc(CCc3nc4c5nccc(-c6nc(C)c7cc(CCc8nc9c%10ncccc%10sc9n8C)nn7c6C)c5ccc4n3C)cc12
InChIInChI=1S/C40H36N12S/c1-21-20-43-22(2)30-18-25(47-51(21)30)9-13-33-45-37-29(49(33)5)12-11-27-28(15-17-42-36(27)37)35-24(4)52-31(23(3)44-35)19-26(48-52)10-14-34-46-39-38-32(8-7-16-41-38)53-40(39)50(34)6/h7-8,11-12,15-20H,9-10,13-14H2,1-6H3
InChIKeyUODUWVIZUSEUSY-UHFFFAOYSA-N
MW716.88 g/mol
LogP7.17
Rot. Bonds7

About 4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene

4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene (PubChem CID 126691372) has the molecular formula C40H36N12S and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene.

Molecular Properties

Compound Name4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
PubChem CID126691372
Molecular FormulaC40H36N12S
Molecular Weight716.88 g/mol
Exact Mass716.29
IUPAC Name4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
SMILESCc1ncc(C)n2nc(CCc3nc4c5nccc(-c6nc(C)c7cc(CCc8nc9c%10ncccc%10sc9n8C)nn7c6C)c5ccc4n3C)cc12
InChIInChI=1S/C40H36N12S/c1-21-20-43-22(2)30-18-25(47-51(21)30)9-13-33-45-37-29(49(33)5)12-11-27-28(15-17-42-36(27)37)35-24(4)52-31(23(3)44-35)19-26(48-52)10-14-34-46-39-38-32(8-7-16-41-38)53-40(39)50(34)6/h7-8,11-12,15-20H,9-10,13-14H2,1-6H3
InChIKeyUODUWVIZUSEUSY-UHFFFAOYSA-N
XLogP7.17
TPSA121.80 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
The IUPAC name of 4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene (CID 126691372) is 4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene.
What is the SMILES notation for 4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
The canonical SMILES for 4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene is Cc1ncc(C)n2nc(CCc3nc4c5nccc(-c6nc(C)c7cc(CCc8nc9c%10ncccc%10sc9n8C)nn7c6C)c5ccc4n3C)cc12.
What is the InChIKey of 4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
The InChIKey is UODUWVIZUSEUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N12S/c1-21-20-43-22(2)30-18-25(47-51(21)30)9-13-33-45-37-29(49(33)5)12-11-27-28(15-17-42-36(27)37)35-24(4)52-31(23(3)44-35)19-26(48-52)10-14-34-46-39-38-32(8-7-16-41-38)53-40(39)50(34)6/h7-8,11-12,15-20H,9-10,13-14H2,1-6H3.
What are the key properties of 4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene has a molecular weight of 716.88 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinolin-6-yl]-4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene is sourced from PubChem (CID 126691372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).