5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one

C30H34N4O5S — CID 46203676

IUPAC5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)C(=O)C2(C)C)c2c1OC(C)(C)C2
InChIInChI=1S/C30H34N4O5S/c1-29(2)18-22-21(11-12-23(38-5)26(22)39-29)27-30(3,4)28(35)34(32-27)20-13-16-33(17-14-20)40(36,37)24-10-6-8-19-9-7-15-31-25(19)24/h6-12,15,20H,13-14,16-18H2,1-5H3
InChIKeyBLYDVROMWUFBEE-UHFFFAOYSA-N
MW562.69 g/mol
LogP4.38
Rot. Bonds5

About 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one

5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one (PubChem CID 46203676) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one.

Molecular Properties

Compound Name5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one
PubChem CID46203676
Molecular FormulaC30H34N4O5S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC Name5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)C(=O)C2(C)C)c2c1OC(C)(C)C2
InChIInChI=1S/C30H34N4O5S/c1-29(2)18-22-21(11-12-23(38-5)26(22)39-29)27-30(3,4)28(35)34(32-27)20-13-16-33(17-14-20)40(36,37)24-10-6-8-19-9-7-15-31-25(19)24/h6-12,15,20H,13-14,16-18H2,1-5H3
InChIKeyBLYDVROMWUFBEE-UHFFFAOYSA-N
XLogP4.38
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
The IUPAC name of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one (CID 46203676) is 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one.
What is the SMILES notation for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
The canonical SMILES for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one is COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)C(=O)C2(C)C)c2c1OC(C)(C)C2.
What is the InChIKey of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
The InChIKey is BLYDVROMWUFBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-29(2)18-22-21(11-12-23(38-5)26(22)39-29)27-30(3,4)28(35)34(32-27)20-13-16-33(17-14-20)40(36,37)24-10-6-8-19-9-7-15-31-25(19)24/h6-12,15,20H,13-14,16-18H2,1-5H3.
What are the key properties of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one?
5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one has a molecular weight of 562.69 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-(1-quinolin-8-ylsulfonylpiperidin-4-yl)pyrazol-3-one is sourced from PubChem (CID 46203676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).