N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide

C29H35N3O3 — CID 59069237

About N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide

N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide (PubChem CID 59069237) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 59069237
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc2oc(C(=O)NCCN3CCCC(C(=O)N4CCc5cc(C)c(C)cc5C4)C3)cc2c1
• InChI: InChI=1S/C29H35N3O3/c1-19-6-7-26-24(13-19)16-27(35-26)28(33)30-9-12-31-10-4-5-23(17-31)29(34)32-11-8-22-14-20(2)21(3)15-25(22)18-32/h6-7,13-16,23H,4-5,8-12,17-18H2,1-3H3,(H,30,33)
• InChIKey: JRIKUPDXJMAGNG-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide (CID 59069237) is N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)NCCN3CCCC(C(=O)N4CCc5cc(C)c(C)cc5C4)C3)cc2c1.

What is the InChIKey of N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide?

The InChIKey is JRIKUPDXJMAGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-19-6-7-26-24(13-19)16-27(35-26)28(33)30-9-12-31-10-4-5-23(17-31)29(34)32-11-8-22-14-20(2)21(3)15-25(22)18-32/h6-7,13-16,23H,4-5,8-12,17-18H2,1-3H3,(H,30,33).

What are the key properties of N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide?

N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59069237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).