8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C29H29F3N4O3 — CID 178067508

IUPAC8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cnn(C5CCN(C)CC5)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C29H29F3N4O3/c1-34-8-6-22(7-9-34)36-15-21(14-33-36)18-3-4-23-24(16-39-25(23)12-18)20-11-19-5-10-35(17-29(30,31)32)28(37)27(19)26(13-20)38-2/h3-4,11-16,22H,5-10,17H2,1-2H3
InChIKeyMZRMJQFWBSRLQD-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.80
Rot. Bonds5

About 8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 178067508) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID178067508
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2coc3cc(-c4cnn(C5CCN(C)CC5)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C29H29F3N4O3/c1-34-8-6-22(7-9-34)36-15-21(14-33-36)18-3-4-23-24(16-39-25(23)12-18)20-11-19-5-10-35(17-29(30,31)32)28(37)27(19)26(13-20)38-2/h3-4,11-16,22H,5-10,17H2,1-2H3
InChIKeyMZRMJQFWBSRLQD-UHFFFAOYSA-N
XLogP5.80
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 178067508) is 8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(-c2coc3cc(-c4cnn(C5CCN(C)CC5)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is MZRMJQFWBSRLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-34-8-6-22(7-9-34)36-15-21(14-33-36)18-3-4-23-24(16-39-25(23)12-18)20-11-19-5-10-35(17-29(30,31)32)28(37)27(19)26(13-20)38-2/h3-4,11-16,22H,5-10,17H2,1-2H3.
What are the key properties of 8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 538.57 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 178067508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).