1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline

C27H26N6O2S — CID 67391552

IUPAC1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline
SMILESCc1cccc(-c2n[nH]c3cnc4ccc(-c5ccnc(N6CCN(S(C)(=O)=O)CC6)c5)cc4c23)c1
InChIInChI=1S/C27H26N6O2S/c1-18-4-3-5-21(14-18)27-26-22-15-19(6-7-23(22)29-17-24(26)30-31-27)20-8-9-28-25(16-20)32-10-12-33(13-11-32)36(2,34)35/h3-9,14-17H,10-13H2,1-2H3,(H,30,31)
InChIKeyOKFPMMBSBIFOOO-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.23
Rot. Bonds4

About 1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline

1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline (PubChem CID 67391552) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline.

Molecular Properties

Compound Name1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline
PubChem CID67391552
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline
SMILESCc1cccc(-c2n[nH]c3cnc4ccc(-c5ccnc(N6CCN(S(C)(=O)=O)CC6)c5)cc4c23)c1
InChIInChI=1S/C27H26N6O2S/c1-18-4-3-5-21(14-18)27-26-22-15-19(6-7-23(22)29-17-24(26)30-31-27)20-8-9-28-25(16-20)32-10-12-33(13-11-32)36(2,34)35/h3-9,14-17H,10-13H2,1-2H3,(H,30,31)
InChIKeyOKFPMMBSBIFOOO-UHFFFAOYSA-N
XLogP4.23
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline?
The IUPAC name of 1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline (CID 67391552) is 1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline.
What is the SMILES notation for 1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline?
The canonical SMILES for 1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline is Cc1cccc(-c2n[nH]c3cnc4ccc(-c5ccnc(N6CCN(S(C)(=O)=O)CC6)c5)cc4c23)c1.
What is the InChIKey of 1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline?
The InChIKey is OKFPMMBSBIFOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-18-4-3-5-21(14-18)27-26-22-15-19(6-7-23(22)29-17-24(26)30-31-27)20-8-9-28-25(16-20)32-10-12-33(13-11-32)36(2,34)35/h3-9,14-17H,10-13H2,1-2H3,(H,30,31).
What are the key properties of 1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline?
1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline has a molecular weight of 498.61 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline is sourced from PubChem (CID 67391552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).