4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C26H20N8S — CID 19590045

IUPAC4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cc(-c4cnn(C)c4C)nc4ccccc34)nc12
InChIInChI=1S/C26H20N8S/c1-13-9-14(2)29-26-21(13)22-23(35-26)25-31-24(32-34(25)12-27-22)17-10-20(18-11-28-33(4)15(18)3)30-19-8-6-5-7-16(17)19/h5-12H,1-4H3
InChIKeyAFSXQBFWVZHAFT-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.43
Rot. Bonds2

About 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19590045) has the molecular formula C26H20N8S and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19590045
Molecular FormulaC26H20N8S
Molecular Weight476.57 g/mol
Exact Mass476.15
IUPAC Name4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cc(-c4cnn(C)c4C)nc4ccccc34)nc12
InChIInChI=1S/C26H20N8S/c1-13-9-14(2)29-26-21(13)22-23(35-26)25-31-24(32-34(25)12-27-22)17-10-20(18-11-28-33(4)15(18)3)30-19-8-6-5-7-16(17)19/h5-12H,1-4H3
InChIKeyAFSXQBFWVZHAFT-UHFFFAOYSA-N
XLogP5.43
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19590045) is 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cc(-c4cnn(C)c4C)nc4ccccc34)nc12.
What is the InChIKey of 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is AFSXQBFWVZHAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8S/c1-13-9-14(2)29-26-21(13)22-23(35-26)25-31-24(32-34(25)12-27-22)17-10-20(18-11-28-33(4)15(18)3)30-19-8-6-5-7-16(17)19/h5-12H,1-4H3.
What are the key properties of 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 476.57 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19590045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).