4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide

C28H46N4O — CID 171153756

About 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide

4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide (PubChem CID 171153756) has the molecular formula C28H46N4O and a molecular weight of 454.70 g/mol. Its IUPAC name is 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
• PubChem CID: 171153756
• Molecular Formula: C28H46N4O
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.37
• IUPAC Name: 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
• SMILES: CC(C)N1CCC(CCNC(=O)CCC[C@H]2NCC3CC2CN(Cc2ccccc2)C3)CC1
• InChI: InChI=1S/C28H46N4O/c1-22(2)32-15-12-23(13-16-32)11-14-29-28(33)10-6-9-27-26-17-25(18-30-27)20-31(21-26)19-24-7-4-3-5-8-24/h3-5,7-8,22-23,25-27,30H,6,9-21H2,1-2H3,(H,29,33)/t25?,26?,27-/m1/s1
• InChIKey: WBODORKQZIQOGM-WZDPVOGJSA-N
• XLogP: 3.89
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide?

The IUPAC name of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide (CID 171153756) is 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide.

What is the SMILES notation for 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide?

The canonical SMILES for 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide is CC(C)N1CCC(CCNC(=O)CCC[C@H]2NCC3CC2CN(Cc2ccccc2)C3)CC1.

What is the InChIKey of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide?

The InChIKey is WBODORKQZIQOGM-WZDPVOGJSA-N. The full InChI is InChI=1S/C28H46N4O/c1-22(2)32-15-12-23(13-16-32)11-14-29-28(33)10-6-9-27-26-17-25(18-30-27)20-31(21-26)19-24-7-4-3-5-8-24/h3-5,7-8,22-23,25-27,30H,6,9-21H2,1-2H3,(H,29,33)/t25?,26?,27-/m1/s1.

What are the key properties of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide?

4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide has a molecular weight of 454.70 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide is sourced from PubChem (CID 171153756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).