5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one

C36H41N3O5 — CID 46202398

IUPAC5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one
SMILESCOc1cc(C2=NN(C3CCN(C(=O)c4cc(OCc5ccccc5)ccc4C)CC3)C(=O)C2(C)C)cc2c1OC(C)(C)C2
InChIInChI=1S/C36H41N3O5/c1-23-12-13-28(43-22-24-10-8-7-9-11-24)20-29(23)33(40)38-16-14-27(15-17-38)39-34(41)36(4,5)32(37-39)25-18-26-21-35(2,3)44-31(26)30(19-25)42-6/h7-13,18-20,27H,14-17,21-22H2,1-6H3
InChIKeySXEITHIUFKFLKN-UHFFFAOYSA-N
MW595.74 g/mol
LogP6.17
Rot. Bonds7

About 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one

5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one (PubChem CID 46202398) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one.

Molecular Properties

Compound Name5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one
PubChem CID46202398
Molecular FormulaC36H41N3O5
Molecular Weight595.74 g/mol
Exact Mass595.30
IUPAC Name5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one
SMILESCOc1cc(C2=NN(C3CCN(C(=O)c4cc(OCc5ccccc5)ccc4C)CC3)C(=O)C2(C)C)cc2c1OC(C)(C)C2
InChIInChI=1S/C36H41N3O5/c1-23-12-13-28(43-22-24-10-8-7-9-11-24)20-29(23)33(40)38-16-14-27(15-17-38)39-34(41)36(4,5)32(37-39)25-18-26-21-35(2,3)44-31(26)30(19-25)42-6/h7-13,18-20,27H,14-17,21-22H2,1-6H3
InChIKeySXEITHIUFKFLKN-UHFFFAOYSA-N
XLogP6.17
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one?
The IUPAC name of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one (CID 46202398) is 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one.
What is the SMILES notation for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one?
The canonical SMILES for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one is COc1cc(C2=NN(C3CCN(C(=O)c4cc(OCc5ccccc5)ccc4C)CC3)C(=O)C2(C)C)cc2c1OC(C)(C)C2.
What is the InChIKey of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one?
The InChIKey is SXEITHIUFKFLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-23-12-13-28(43-22-24-10-8-7-9-11-24)20-29(23)33(40)38-16-14-27(15-17-38)39-34(41)36(4,5)32(37-39)25-18-26-21-35(2,3)44-31(26)30(19-25)42-6/h7-13,18-20,27H,14-17,21-22H2,1-6H3.
What are the key properties of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one?
5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one has a molecular weight of 595.74 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4,4-dimethyl-2-[1-(2-methyl-5-phenylmethoxybenzoyl)piperidin-4-yl]pyrazol-3-one is sourced from PubChem (CID 46202398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).