(E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide

C28H34N4O3 — CID 143482398

About (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide

(E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide (PubChem CID 143482398) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide
• PubChem CID: 143482398
• Molecular Formula: C28H34N4O3
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.26
• IUPAC Name: (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide
• SMILES: C/C=C(\CN(C)C(=O)/C=C/c1cnc2c(c1)CC1(CCN(C)CC1)C(=O)N2)Oc1ccccc1C
• InChI: InChI=1S/C28H34N4O3/c1-5-23(35-24-9-7-6-8-20(24)2)19-32(4)25(33)11-10-21-16-22-17-28(12-14-31(3)15-13-28)27(34)30-26(22)29-18-21/h5-11,16,18H,12-15,17,19H2,1-4H3,(H,29,30,34)/b11-10+,23-5+
• InChIKey: JSOIUKXALLPBKA-FSLITMKPSA-N
• XLogP: 4.05
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide?

The IUPAC name of (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide (CID 143482398) is (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide.

What is the SMILES notation for (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide?

The canonical SMILES for (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide is C/C=C(\CN(C)C(=O)/C=C/c1cnc2c(c1)CC1(CCN(C)CC1)C(=O)N2)Oc1ccccc1C.

What is the InChIKey of (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide?

The InChIKey is JSOIUKXALLPBKA-FSLITMKPSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-5-23(35-24-9-7-6-8-20(24)2)19-32(4)25(33)11-10-21-16-22-17-28(12-14-31(3)15-13-28)27(34)30-26(22)29-18-21/h5-11,16,18H,12-15,17,19H2,1-4H3,(H,29,30,34)/b11-10+,23-5+.

What are the key properties of (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide?

(E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide has a molecular weight of 474.61 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide is sourced from PubChem (CID 143482398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).