N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide

C32H45N3O2 — CID 11733858

About N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide

N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide (PubChem CID 11733858) has the molecular formula C32H45N3O2 and a molecular weight of 503.73 g/mol. Its IUPAC name is N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide.

Molecular Properties

• Compound Name: N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide
• PubChem CID: 11733858
• Molecular Formula: C32H45N3O2
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.35
• IUPAC Name: N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide
• SMILES: C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCN3CCCCC3)C[C@@]1(c1cccc(O)c1)C2
• InChI: InChI=1S/C32H45N3O2/c1-25-24-35(18-9-12-26-10-4-2-5-11-26)29-21-28(33-31(37)15-19-34-16-6-3-7-17-34)22-32(25,23-29)27-13-8-14-30(36)20-27/h2,4-5,8,10-11,13-14,20,25,28-29,36H,3,6-7,9,12,15-19,21-24H2,1H3,(H,33,37)/t25-,28-,29+,32+/m0/s1
• InChIKey: YOQCBSJVGXOWEF-GLKSPMIPSA-N
• XLogP: 5.13
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide?

The IUPAC name of N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide (CID 11733858) is N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide.

What is the SMILES notation for N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide?

The canonical SMILES for N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide is C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCN3CCCCC3)C[C@@]1(c1cccc(O)c1)C2.

What is the InChIKey of N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide?

The InChIKey is YOQCBSJVGXOWEF-GLKSPMIPSA-N. The full InChI is InChI=1S/C32H45N3O2/c1-25-24-35(18-9-12-26-10-4-2-5-11-26)29-21-28(33-31(37)15-19-34-16-6-3-7-17-34)22-32(25,23-29)27-13-8-14-30(36)20-27/h2,4-5,8,10-11,13-14,20,25,28-29,36H,3,6-7,9,12,15-19,21-24H2,1H3,(H,33,37)/t25-,28-,29+,32+/m0/s1.

What are the key properties of N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide?

N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide has a molecular weight of 503.73 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4R,5R,7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 11733858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).