ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate

C31H39N3O6 — CID 5017781

About ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate

ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 5017781) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 5017781
• Molecular Formula: C31H39N3O6
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.28
• IUPAC Name: ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC(=O)NCCCN2CCOCC2)C(=O)CC1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C31H39N3O6/c1-3-39-31(37)30-23(2)34(21-28(35)32-14-7-15-33-16-18-38-19-17-33)29(36)20-27(30)25-10-12-26(13-11-25)40-22-24-8-5-4-6-9-24/h4-6,8-13,27H,3,7,14-22H2,1-2H3,(H,32,35)
• InChIKey: IYEXYVBQTBUDFP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate (CID 5017781) is ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)NCCCN2CCOCC2)C(=O)CC1c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The InChIKey is IYEXYVBQTBUDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-3-39-31(37)30-23(2)34(21-28(35)32-14-7-15-33-16-18-38-19-17-33)29(36)20-27(30)25-10-12-26(13-11-25)40-22-24-8-5-4-6-9-24/h4-6,8-13,27H,3,7,14-22H2,1-2H3,(H,32,35).

What are the key properties of ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 3.26, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-1-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 5017781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).