N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

C24H24Cl2N4O5 — CID 139385460

About N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139385460) has the molecular formula C24H24Cl2N4O5 and a molecular weight of 519.39 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 139385460
• Molecular Formula: C24H24Cl2N4O5
• Molecular Weight: 519.39 g/mol
• Exact Mass: 518.11
• IUPAC Name: N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(=O)n(C)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C24H24Cl2N4O5/c1-5-20(31)29-15-11-35-10-14(15)28-19-7-13-12(9-27-19)6-16(30(2)24(13)32)21-22(25)17(33-3)8-18(34-4)23(21)26/h5-9,14-15H,1,10-11H2,2-4H3,(H,27,28)(H,29,31)/t14-,15+/m1/s1
• InChIKey: HEEFXWGLDMWUDP-CABCVRRESA-N
• XLogP: 3.41
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.39
LogP ≤ 5	3.41
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 N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139385460) is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(=O)n(C)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is HEEFXWGLDMWUDP-CABCVRRESA-N. The full InChI is InChI=1S/C24H24Cl2N4O5/c1-5-20(31)29-15-11-35-10-14(15)28-19-7-13-12(9-27-19)6-16(30(2)24(13)32)21-22(25)17(33-3)8-18(34-4)23(21)26/h5-9,14-15H,1,10-11H2,2-4H3,(H,27,28)(H,29,31)/t14-,15+/m1/s1.

What are the key properties of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 519.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methyl-5-oxo-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139385460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).