2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide

C34H39N5O4 — CID 162716483

About 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide

2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 162716483) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide
• PubChem CID: 162716483
• Molecular Formula: C34H39N5O4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.30
• IUPAC Name: 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide
• SMILES: C=C(C(N)=O)c1cccc(C)c1Nc1cc2c(cn1)cc(-c1cc(OC)cc(OC)c1)c(=O)n2CCCN1CCCCC1
• InChI: InChI=1S/C34H39N5O4/c1-22-10-8-11-28(23(2)33(35)40)32(22)37-31-20-30-25(21-36-31)18-29(24-16-26(42-3)19-27(17-24)43-4)34(41)39(30)15-9-14-38-12-6-5-7-13-38/h8,10-11,16-21H,2,5-7,9,12-15H2,1,3-4H3,(H2,35,40)(H,36,37)
• InChIKey: UMDBQCHFTQBKJT-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide?

The IUPAC name of 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide (CID 162716483) is 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide?

The canonical SMILES for 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide is C=C(C(N)=O)c1cccc(C)c1Nc1cc2c(cn1)cc(-c1cc(OC)cc(OC)c1)c(=O)n2CCCN1CCCCC1.

What is the InChIKey of 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide?

The InChIKey is UMDBQCHFTQBKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-22-10-8-11-28(23(2)33(35)40)32(22)37-31-20-30-25(21-36-31)18-29(24-16-26(42-3)19-27(17-24)43-4)34(41)39(30)15-9-14-38-12-6-5-7-13-38/h8,10-11,16-21H,2,5-7,9,12-15H2,1,3-4H3,(H2,35,40)(H,36,37).

What are the key properties of 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide?

2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 581.72 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 162716483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).