5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide

C30H35N3O3 — CID 26361759

IUPAC5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCN(Cc1cccc2cccnc12)C(=O)c1cc2cc(C3(O)CCN(CC(C)(C)C)CC3)ccc2o1
InChIInChI=1S/C30H35N3O3/c1-29(2,3)20-33-15-12-30(35,13-16-33)24-10-11-25-23(17-24)18-26(36-25)28(34)32(4)19-22-8-5-7-21-9-6-14-31-27(21)22/h5-11,14,17-18,35H,12-13,15-16,19-20H2,1-4H3
InChIKeyIKZXZINWMHFJJR-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.58
Rot. Bonds5

About 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide

5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 26361759) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID26361759
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCN(Cc1cccc2cccnc12)C(=O)c1cc2cc(C3(O)CCN(CC(C)(C)C)CC3)ccc2o1
InChIInChI=1S/C30H35N3O3/c1-29(2,3)20-33-15-12-30(35,13-16-33)24-10-11-25-23(17-24)18-26(36-25)28(34)32(4)19-22-8-5-7-21-9-6-14-31-27(21)22/h5-11,14,17-18,35H,12-13,15-16,19-20H2,1-4H3
InChIKeyIKZXZINWMHFJJR-UHFFFAOYSA-N
XLogP5.58
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide (CID 26361759) is 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide is CN(Cc1cccc2cccnc12)C(=O)c1cc2cc(C3(O)CCN(CC(C)(C)C)CC3)ccc2o1.
What is the InChIKey of 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is IKZXZINWMHFJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-29(2,3)20-33-15-12-30(35,13-16-33)24-10-11-25-23(17-24)18-26(36-25)28(34)32(4)19-22-8-5-7-21-9-6-14-31-27(21)22/h5-11,14,17-18,35H,12-13,15-16,19-20H2,1-4H3.
What are the key properties of 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide?
5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26361759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).