(E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide

C30H32N6O4 — CID 167472918

About (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide

(E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide (PubChem CID 167472918) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide
• PubChem CID: 167472918
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide
• SMILES: C/C=C(\C)OC.COc1cncc(NC(=O)Cn2ccc3cccc(Nc4ccc5c(cnn5C)c4)c3c2=O)c1
• InChI: InChI=1S/C25H22N6O3.C5H10O/c1-30-22-7-6-18(10-17(22)12-27-30)28-21-5-3-4-16-8-9-31(25(33)24(16)21)15-23(32)29-19-11-20(34-2)14-26-13-19;1-4-5(2)6-3/h3-14,28H,15H2,1-2H3,(H,29,32);4H,1-3H3/b;5-4+
• InChIKey: MPPREBIKBYGBGH-RCKHEGBHSA-N
• XLogP: 5.23
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide?

The IUPAC name of (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide (CID 167472918) is (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide.

What is the SMILES notation for (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide?

The canonical SMILES for (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide is C/C=C(\C)OC.COc1cncc(NC(=O)Cn2ccc3cccc(Nc4ccc5c(cnn5C)c4)c3c2=O)c1.

What is the InChIKey of (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide?

The InChIKey is MPPREBIKBYGBGH-RCKHEGBHSA-N. The full InChI is InChI=1S/C25H22N6O3.C5H10O/c1-30-22-7-6-18(10-17(22)12-27-30)28-21-5-3-4-16-8-9-31(25(33)24(16)21)15-23(32)29-19-11-20(34-2)14-26-13-19;1-4-5(2)6-3/h3-14,28H,15H2,1-2H3,(H,29,32);4H,1-3H3/b;5-4+.

What are the key properties of (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide?

(E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide has a molecular weight of 540.62 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide is sourced from PubChem (CID 167472918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).