3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile

C30H38N4O3 — CID 70048372

About 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile

3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile (PubChem CID 70048372) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile
• PubChem CID: 70048372
• Molecular Formula: C30H38N4O3
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.29
• IUPAC Name: 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile
• SMILES: CCCCC(Oc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1)N(C)CCC#N
• InChI: InChI=1S/C30H38N4O3/c1-3-4-10-29(32(2)20-7-19-31)37-26-14-11-24(12-15-26)30(36)33-21-17-25(18-22-33)34-27-9-6-5-8-23(27)13-16-28(34)35/h5-6,8-9,11-12,14-15,25,29H,3-4,7,10,13,16-18,20-22H2,1-2H3
• InChIKey: RMWQOQUNDAVFSI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 76.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile?

The IUPAC name of 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile (CID 70048372) is 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile.

What is the SMILES notation for 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile?

The canonical SMILES for 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile is CCCCC(Oc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1)N(C)CCC#N.

What is the InChIKey of 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile?

The InChIKey is RMWQOQUNDAVFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-3-4-10-29(32(2)20-7-19-31)37-26-14-11-24(12-15-26)30(36)33-21-17-25(18-22-33)34-27-9-6-5-8-23(27)13-16-28(34)35/h5-6,8-9,11-12,14-15,25,29H,3-4,7,10,13,16-18,20-22H2,1-2H3.

What are the key properties of 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile?

3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile has a molecular weight of 502.66 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[1-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]pentyl]amino]propanenitrile is sourced from PubChem (CID 70048372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).