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

C23H22Cl2N4O5 — CID 135180050

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

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-6H-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 135180050) has the molecular formula C23H22Cl2N4O5 and a molecular weight of 505.36 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-6H-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)-5-oxo-6H-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 135180050
• Molecular Formula: C23H22Cl2N4O5
• Molecular Weight: 505.36 g/mol
• Exact Mass: 504.10
• IUPAC Name: N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-6H-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(=O)[nH]c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C23H22Cl2N4O5/c1-4-19(30)28-15-10-34-9-14(15)27-18-6-12-11(8-26-18)5-13(29-23(12)31)20-21(24)16(32-2)7-17(33-3)22(20)25/h4-8,14-15H,1,9-10H2,2-3H3,(H,26,27)(H,28,30)(H,29,31)/t14-,15+/m1/s1
• InChIKey: HHTDOZJJFFSSKQ-CABCVRRESA-N
• XLogP: 3.40
• TPSA: 114.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.36
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-5-oxo-6H-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)-5-oxo-6H-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (CID 135180050) is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-6H-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)-5-oxo-6H-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)-5-oxo-6H-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(=O)[nH]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)-5-oxo-6H-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is HHTDOZJJFFSSKQ-CABCVRRESA-N. The full InChI is InChI=1S/C23H22Cl2N4O5/c1-4-19(30)28-15-10-34-9-14(15)27-18-6-12-11(8-26-18)5-13(29-23(12)31)20-21(24)16(32-2)7-17(33-3)22(20)25/h4-8,14-15H,1,9-10H2,2-3H3,(H,26,27)(H,28,30)(H,29,31)/t14-,15+/m1/s1.

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

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-6H-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 505.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-oxo-6H-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 135180050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).