5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide

C30H35N3O3 — CID 26339566

About 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide

5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 26339566) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 26339566
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide
• SMILES: CC[C@@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cccc5ncccc45)cc3c2)CC1
• InChI: InChI=1S/C30H35N3O3/c1-4-21(2)19-33-15-12-30(35,13-16-33)24-10-11-27-23(17-24)18-28(36-27)29(34)32(3)20-22-7-5-9-26-25(22)8-6-14-31-26/h5-11,14,17-18,21,35H,4,12-13,15-16,19-20H2,1-3H3/t21-/m1/s1
• InChIKey: MNCZGMPRTHSORY-OAQYLSRUSA-N
• XLogP: 5.58
• TPSA: 69.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide (CID 26339566) is 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide is CC[C@@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cccc5ncccc45)cc3c2)CC1.

What is the InChIKey of 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is MNCZGMPRTHSORY-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-4-21(2)19-33-15-12-30(35,13-16-33)24-10-11-27-23(17-24)18-28(36-27)29(34)32(3)20-22-7-5-9-26-25(22)8-6-14-31-26/h5-11,14,17-18,21,35H,4,12-13,15-16,19-20H2,1-3H3/t21-/m1/s1.

What are the key properties of 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide?

5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-hydroxy-1-[(2R)-2-methylbutyl]piperidin-4-yl]-N-methyl-N-(quinolin-5-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26339566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).