2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H33N3O3 — CID 55567649

About 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55567649) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55567649
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC1CCN(Cc2ccc(CNC(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)cc2)CC1
• InChI: InChI=1S/C29H33N3O3/c1-21-12-14-31(15-13-21)19-23-10-8-22(9-11-23)18-30-28(33)26-17-24-5-2-3-6-25(24)20-32(26)29(34)27-7-4-16-35-27/h2-11,16,21,26H,12-15,17-20H2,1H3,(H,30,33)
• InChIKey: XZAZOEJTLDGQFJ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55567649) is 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC1CCN(Cc2ccc(CNC(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)cc2)CC1.

What is the InChIKey of 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is XZAZOEJTLDGQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-21-12-14-31(15-13-21)19-23-10-8-22(9-11-23)18-30-28(33)26-17-24-5-2-3-6-25(24)20-32(26)29(34)27-7-4-16-35-27/h2-11,16,21,26H,12-15,17-20H2,1H3,(H,30,33).

What are the key properties of 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-carbonyl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55567649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).