(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide

C31H34N6O5 — CID 10769383

About (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide

(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide (PubChem CID 10769383) has the molecular formula C31H34N6O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide
• PubChem CID: 10769383
• Molecular Formula: C31H34N6O5
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.26
• IUPAC Name: (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide
• SMILES: COc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3C)cccc2n1C
• InChI: InChI=1S/C31H34N6O5/c1-19-10-13-24(20(2)23(19)18-42-26-9-7-8-25-30(26)35-31(41-6)37(25)5)36(4)29(40)17-33-28(39)15-12-22-11-14-27(32-16-22)34-21(3)38/h7-16H,17-18H2,1-6H3,(H,33,39)(H,32,34,38)/b15-12+
• InChIKey: JBCIXCINGMZKOY-NTCAYCPXSA-N
• XLogP: 3.92
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide (CID 10769383) is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide is COc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3C)cccc2n1C.

What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide?

The InChIKey is JBCIXCINGMZKOY-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H34N6O5/c1-19-10-13-24(20(2)23(19)18-42-26-9-7-8-25-30(26)35-31(41-6)37(25)5)36(4)29(40)17-33-28(39)15-12-22-11-14-27(32-16-22)34-21(3)38/h7-16H,17-18H2,1-6H3,(H,33,39)(H,32,34,38)/b15-12+.

What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide?

(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 570.65 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 10769383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).