N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide

C23H32N4O2 — CID 171156595

About N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide

N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide (PubChem CID 171156595) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide
• PubChem CID: 171156595
• Molecular Formula: C23H32N4O2
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.25
• IUPAC Name: N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide
• SMILES: Cc1ccc(CNC(=O)CCC[C@H]2NCC3CC2CN(Cc2cccnc2)C3)o1
• InChI: InChI=1S/C23H32N4O2/c1-17-7-8-21(29-17)13-26-23(28)6-2-5-22-20-10-19(12-25-22)15-27(16-20)14-18-4-3-9-24-11-18/h3-4,7-9,11,19-20,22,25H,2,5-6,10,12-16H2,1H3,(H,26,28)/t19?,20?,22-/m1/s1
• InChIKey: NKTSYANTRQROBO-QETWGEEDSA-N
• XLogP: 2.88
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide?

The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide (CID 171156595) is N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide.

What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide?

The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide is Cc1ccc(CNC(=O)CCC[C@H]2NCC3CC2CN(Cc2cccnc2)C3)o1.

What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide?

The InChIKey is NKTSYANTRQROBO-QETWGEEDSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17-7-8-21(29-17)13-26-23(28)6-2-5-22-20-10-19(12-25-22)15-27(16-20)14-18-4-3-9-24-11-18/h3-4,7-9,11,19-20,22,25H,2,5-6,10,12-16H2,1H3,(H,26,28)/t19?,20?,22-/m1/s1.

What are the key properties of N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide?

N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide has a molecular weight of 396.54 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methylfuran-2-yl)methyl]-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide is sourced from PubChem (CID 171156595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).