1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

C26H20Cl2N6O2 — CID 145480862

About 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 145480862) has the molecular formula C26H20Cl2N6O2 and a molecular weight of 519.39 g/mol. Its IUPAC name is 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 145480862
• Molecular Formula: C26H20Cl2N6O2
• Molecular Weight: 519.39 g/mol
• Exact Mass: 518.10
• IUPAC Name: 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
• SMILES: Cc1cc(/N=C/C(Cl)=C\N)c2cccc(OCc3c(Cl)ccnc3Cn3cccc(C#N)c3=O)c2n1
• InChI: InChI=1S/C26H20Cl2N6O2/c1-16-10-22(32-13-18(27)12-30)19-5-2-6-24(25(19)33-16)36-15-20-21(28)7-8-31-23(20)14-34-9-3-4-17(11-29)26(34)35/h2-10,12-13H,14-15,30H2,1H3/b18-12+,32-13+
• InChIKey: KTTZYJMMBQUMQF-ZUDGCFEKSA-N
• XLogP: 4.99
• TPSA: 119.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.39
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (CID 145480862) is 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is Cc1cc(/N=C/C(Cl)=C\N)c2cccc(OCc3c(Cl)ccnc3Cn3cccc(C#N)c3=O)c2n1.

What is the InChIKey of 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?

The InChIKey is KTTZYJMMBQUMQF-ZUDGCFEKSA-N. The full InChI is InChI=1S/C26H20Cl2N6O2/c1-16-10-22(32-13-18(27)12-30)19-5-2-6-24(25(19)33-16)36-15-20-21(28)7-8-31-23(20)14-34-9-3-4-17(11-29)26(34)35/h2-10,12-13H,14-15,30H2,1H3/b18-12+,32-13+.

What are the key properties of 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?

1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 519.39 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[4-[[(E)-3-amino-2-chloroprop-2-enylidene]amino]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 145480862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).