N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine

C36H44FN4P — CID 156718355

About N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine

N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine (PubChem CID 156718355) has the molecular formula C36H44FN4P and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine.

Molecular Properties

• Compound Name: N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine
• PubChem CID: 156718355
• Molecular Formula: C36H44FN4P
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.33
• IUPAC Name: N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine
• SMILES: C/C=C(\NCCc1cc(P(C)(=CNC2CCCC2)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1
• InChI: InChI=1S/C36H44FN4P/c1-6-33(29-21-25(3)35-28(22-29)11-10-19-39-35)38-20-18-32-23-34(42(5,7-2)24-40-31-12-8-9-13-31)26(4)36(41-32)27-14-16-30(37)17-15-27/h6,10-11,14-17,19,21-24,31,38,40H,7-9,12-13,18,20H2,1-5H3/b33-6-
• InChIKey: AKJPLBMSAKIFTA-JUQVSGBVSA-N
• XLogP: 7.83
• TPSA: 49.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine?

The IUPAC name of N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine (CID 156718355) is N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine.

What is the SMILES notation for N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine?

The canonical SMILES for N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine is C/C=C(\NCCc1cc(P(C)(=CNC2CCCC2)CC)c(C)c(-c2ccc(F)cc2)n1)c1cc(C)c2ncccc2c1.

What is the InChIKey of N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine?

The InChIKey is AKJPLBMSAKIFTA-JUQVSGBVSA-N. The full InChI is InChI=1S/C36H44FN4P/c1-6-33(29-21-25(3)35-28(22-29)11-10-19-39-35)38-20-18-32-23-34(42(5,7-2)24-40-31-12-8-9-13-31)26(4)36(41-32)27-14-16-30(37)17-15-27/h6,10-11,14-17,19,21-24,31,38,40H,7-9,12-13,18,20H2,1-5H3/b33-6-.

What are the key properties of N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine?

N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine has a molecular weight of 582.75 g/mol, XLogP of 7.83, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[ethyl-[2-(4-fluorophenyl)-3-methyl-6-[2-[[(Z)-1-(8-methylquinolin-6-yl)prop-1-enyl]amino]ethyl]-4-pyridinyl]-methyl-λ5-phosphanylidene]methyl]cyclopentanamine is sourced from PubChem (CID 156718355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).