1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one

C28H25N5O6 — CID 123659495

About 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one

1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one (PubChem CID 123659495) has the molecular formula C28H25N5O6 and a molecular weight of 527.54 g/mol. Its IUPAC name is 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one
• PubChem CID: 123659495
• Molecular Formula: C28H25N5O6
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.18
• IUPAC Name: 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one
• SMILES: COc1cc(Nc2ncccc2C(=O)C=Cc2cccnc2Nc2ccc([N+](=O)[O-])cc2)cc(CO)c1CO
• InChI: InChI=1S/C28H25N5O6/c1-39-26-15-21(14-19(16-34)24(26)17-35)32-28-23(5-3-13-30-28)25(36)11-6-18-4-2-12-29-27(18)31-20-7-9-22(10-8-20)33(37)38/h2-15,34-35H,16-17H2,1H3,(H,29,31)(H,30,32)
• InChIKey: PZZLBOMEGKMNIK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 159.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one?

The IUPAC name of 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one (CID 123659495) is 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one is COc1cc(Nc2ncccc2C(=O)C=Cc2cccnc2Nc2ccc([N+](=O)[O-])cc2)cc(CO)c1CO.

What is the InChIKey of 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one?

The InChIKey is PZZLBOMEGKMNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O6/c1-39-26-15-21(14-19(16-34)24(26)17-35)32-28-23(5-3-13-30-28)25(36)11-6-18-4-2-12-29-27(18)31-20-7-9-22(10-8-20)33(37)38/h2-15,34-35H,16-17H2,1H3,(H,29,31)(H,30,32).

What are the key properties of 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one?

1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one has a molecular weight of 527.54 g/mol, XLogP of 4.76, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3,4-bis(hydroxymethyl)-5-methoxyanilino]-3-pyridinyl]-3-[2-(4-nitroanilino)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 123659495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).