(4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate

C30H35N6O4- — CID 145281231

About (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate

(4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate (PubChem CID 145281231) has the molecular formula C30H35N6O4- and a molecular weight of 543.65 g/mol. Its IUPAC name is (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate.

Molecular Properties

• Compound Name: (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate
• PubChem CID: 145281231
• Molecular Formula: C30H35N6O4-
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.27
• IUPAC Name: (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(/N=C(\[O-])c3ccnc(C)c3)nc3cccc(OC4CCN(C(C)=O)CC4)c32)C1
• InChI: InChI=1S/C30H36N6O4/c1-4-27(38)35-15-6-5-8-23(19-35)36-28-25(32-30(36)33-29(39)22-11-14-31-20(2)18-22)9-7-10-26(28)40-24-12-16-34(17-13-24)21(3)37/h4,7,9-11,14,18,23-24H,1,5-6,8,12-13,15-17,19H2,2-3H3,(H,32,33,39)/p-1/t23-/m1/s1
• InChIKey: WDCSMFOFNZOQNQ-HSZRJFAPSA-M
• XLogP: 3.31
• TPSA: 115.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate?

The IUPAC name of (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate (CID 145281231) is (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate.

What is the SMILES notation for (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate?

The canonical SMILES for (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate is C=CC(=O)N1CCCC[C@@H](n2c(/N=C(\[O-])c3ccnc(C)c3)nc3cccc(OC4CCN(C(C)=O)CC4)c32)C1.

What is the InChIKey of (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate?

The InChIKey is WDCSMFOFNZOQNQ-HSZRJFAPSA-M. The full InChI is InChI=1S/C30H36N6O4/c1-4-27(38)35-15-6-5-8-23(19-35)36-28-25(32-30(36)33-29(39)22-11-14-31-20(2)18-22)9-7-10-26(28)40-24-12-16-34(17-13-24)21(3)37/h4,7,9-11,14,18,23-24H,1,5-6,8,12-13,15-17,19H2,2-3H3,(H,32,33,39)/p-1/t23-/m1/s1.

What are the key properties of (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate?

(4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate has a molecular weight of 543.65 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate is sourced from PubChem (CID 145281231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).