1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

C35H32FN5O5 — CID 164830143

About 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 164830143) has the molecular formula C35H32FN5O5 and a molecular weight of 621.67 g/mol. Its IUPAC name is 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
• PubChem CID: 164830143
• Molecular Formula: C35H32FN5O5
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.24
• IUPAC Name: 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
• SMILES: N#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ccc(F)cc4[N+](=O)[O-])ccc3n2)CC1
• InChI: InChI=1S/C35H32FN5O5/c36-26-10-9-24(32(19-26)41(44)45)22-46-27-11-12-30-28(20-27)29(33(42)39-15-5-2-6-16-39)21-31(38-30)34(43)40-17-13-35(23-37,14-18-40)25-7-3-1-4-8-25/h1,3-4,7-12,19-21H,2,5-6,13-18,22H2
• InChIKey: LSVOTFCPEISMBS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 129.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?

The IUPAC name of 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 164830143) is 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile.

What is the SMILES notation for 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?

The canonical SMILES for 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ccc(F)cc4[N+](=O)[O-])ccc3n2)CC1.

What is the InChIKey of 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?

The InChIKey is LSVOTFCPEISMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O5/c36-26-10-9-24(32(19-26)41(44)45)22-46-27-11-12-30-28(20-27)29(33(42)39-15-5-2-6-16-39)21-31(38-30)34(43)40-17-13-35(23-37,14-18-40)25-7-3-1-4-8-25/h1,3-4,7-12,19-21H,2,5-6,13-18,22H2.

What are the key properties of 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile?

1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 621.67 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-fluoro-2-nitrophenyl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 164830143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).