1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one

C28H27N5O — CID 123811250

About 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one

1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one (PubChem CID 123811250) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one.

Molecular Properties

• Compound Name: 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one
• PubChem CID: 123811250
• Molecular Formula: C28H27N5O
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.22
• IUPAC Name: 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one
• SMILES: [C-]#[N+]c1ccccc1Cn1c(=O)ccc2ccc(Nc3ccc(N4CCN(C)CC4)cc3)cc21
• InChI: InChI=1S/C28H27N5O/c1-29-26-6-4-3-5-22(26)20-33-27-19-24(9-7-21(27)8-14-28(33)34)30-23-10-12-25(13-11-23)32-17-15-31(2)16-18-32/h3-14,19,30H,15-18,20H2,2H3
• InChIKey: MWNHUANXNFEBRM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 44.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one?

The IUPAC name of 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one (CID 123811250) is 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one.

What is the SMILES notation for 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one?

The canonical SMILES for 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one is [C-]#[N+]c1ccccc1Cn1c(=O)ccc2ccc(Nc3ccc(N4CCN(C)CC4)cc3)cc21.

What is the InChIKey of 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one?

The InChIKey is MWNHUANXNFEBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-29-26-6-4-3-5-22(26)20-33-27-19-24(9-7-21(27)8-14-28(33)34)30-23-10-12-25(13-11-23)32-17-15-31(2)16-18-32/h3-14,19,30H,15-18,20H2,2H3.

What are the key properties of 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one?

1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one has a molecular weight of 449.56 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-isocyanophenyl)methyl]-7-[4-(4-methylpiperazin-1-yl)anilino]quinolin-2-one is sourced from PubChem (CID 123811250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).