(E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide

C28H33N5O2 — CID 155162130

About (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide

(E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide (PubChem CID 155162130) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide.

Molecular Properties

• Compound Name: (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide
• PubChem CID: 155162130
• Molecular Formula: C28H33N5O2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.26
• IUPAC Name: (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide
• SMILES: C=Nc1c(C(=O)CN2CCCCC2)c(C)n(-c2ccc(C#N)cc2)c1/C=C(\C)CC(=O)NC1CC1
• InChI: InChI=1S/C28H33N5O2/c1-19(16-26(35)31-22-9-10-22)15-24-28(30-3)27(25(34)18-32-13-5-4-6-14-32)20(2)33(24)23-11-7-21(17-29)8-12-23/h7-8,11-12,15,22H,3-6,9-10,13-14,16,18H2,1-2H3,(H,31,35)/b19-15+
• InChIKey: NKGBNVBFSKLTOV-XDJHFCHBSA-N
• XLogP: 4.73
• TPSA: 90.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide?

The IUPAC name of (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide (CID 155162130) is (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide.

What is the SMILES notation for (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide?

The canonical SMILES for (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide is C=Nc1c(C(=O)CN2CCCCC2)c(C)n(-c2ccc(C#N)cc2)c1/C=C(\C)CC(=O)NC1CC1.

What is the InChIKey of (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide?

The InChIKey is NKGBNVBFSKLTOV-XDJHFCHBSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-19(16-26(35)31-22-9-10-22)15-24-28(30-3)27(25(34)18-32-13-5-4-6-14-32)20(2)33(24)23-11-7-21(17-29)8-12-23/h7-8,11-12,15,22H,3-6,9-10,13-14,16,18H2,1-2H3,(H,31,35)/b19-15+.

What are the key properties of (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide?

(E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide has a molecular weight of 471.61 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[1-(4-cyanophenyl)-5-methyl-3-(methylideneamino)-4-(2-piperidin-1-ylacetyl)pyrrol-2-yl]-N-cyclopropyl-3-methylbut-3-enamide is sourced from PubChem (CID 155162130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).