3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one

C32H31N7O3S — CID 90182382

IUPAC3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(-c3ccc(C4CCCN(S(C)(=O)=O)C4)cc3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C32H31N7O3S/c1-36-19-25(17-35-36)28-12-9-23(16-33-28)22-8-13-29-27(15-22)31-30(18-34-29)37(2)32(40)39(31)26-10-6-21(7-11-26)24-5-4-14-38(20-24)43(3,41)42/h6-13,15-19,24H,4-5,14,20H2,1-3H3
InChIKeyRYCNDIFCKOFJDW-UHFFFAOYSA-N
MW593.71 g/mol
LogP4.48
Rot. Bonds5

About 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one

3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 90182382) has the molecular formula C32H31N7O3S and a molecular weight of 593.71 g/mol. Its IUPAC name is 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one
PubChem CID90182382
Molecular FormulaC32H31N7O3S
Molecular Weight593.71 g/mol
Exact Mass593.22
IUPAC Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(-c3ccc(C4CCCN(S(C)(=O)=O)C4)cc3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C32H31N7O3S/c1-36-19-25(17-35-36)28-12-9-23(16-33-28)22-8-13-29-27(15-22)31-30(18-34-29)37(2)32(40)39(31)26-10-6-21(7-11-26)24-5-4-14-38(20-24)43(3,41)42/h6-13,15-19,24H,4-5,14,20H2,1-3H3
InChIKeyRYCNDIFCKOFJDW-UHFFFAOYSA-N
XLogP4.48
TPSA107.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one (CID 90182382) is 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(-c3ccc(C4CCCN(S(C)(=O)=O)C4)cc3)c(=O)n5C)cn2)cn1.
What is the InChIKey of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is RYCNDIFCKOFJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O3S/c1-36-19-25(17-35-36)28-12-9-23(16-33-28)22-8-13-29-27(15-22)31-30(18-34-29)37(2)32(40)39(31)26-10-6-21(7-11-26)24-5-4-14-38(20-24)43(3,41)42/h6-13,15-19,24H,4-5,14,20H2,1-3H3.
What are the key properties of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one?
3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 593.71 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[4-(1-methylsulfonylpiperidin-3-yl)phenyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 90182382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).