2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile

C29H35N3O — CID 70098617

About 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile (PubChem CID 70098617) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile
• PubChem CID: 70098617
• Molecular Formula: C29H35N3O
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.28
• IUPAC Name: 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCNC[C@@]3(CC#N)CCCc3ccccc3)c2c1
• InChI: InChI=1S/C29H35N3O/c1-33-26-12-13-28-27(21-26)24(14-20-32-28)10-5-11-25-15-19-31-22-29(25,17-18-30)16-6-9-23-7-3-2-4-8-23/h2-4,7-8,12-14,20-21,25,31H,5-6,9-11,15-17,19,22H2,1H3/t25-,29+/m1/s1
• InChIKey: YSJWHMSIJXTMFJ-IRPSRAIASA-N
• XLogP: 6.10
• TPSA: 57.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile?

The IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile (CID 70098617) is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile?

The canonical SMILES for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile is COc1ccc2nccc(CCC[C@@H]3CCNC[C@@]3(CC#N)CCCc3ccccc3)c2c1.

What is the InChIKey of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile?

The InChIKey is YSJWHMSIJXTMFJ-IRPSRAIASA-N. The full InChI is InChI=1S/C29H35N3O/c1-33-26-12-13-28-27(21-26)24(14-20-32-28)10-5-11-25-15-19-31-22-29(25,17-18-30)16-6-9-23-7-3-2-4-8-23/h2-4,7-8,12-14,20-21,25,31H,5-6,9-11,15-17,19,22H2,1H3/t25-,29+/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile?

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile has a molecular weight of 441.62 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-3-(3-phenylpropyl)piperidin-3-yl]acetonitrile is sourced from PubChem (CID 70098617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).