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

C24H25Cl2N5O6S — CID 139385168

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

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(methanesulfonamido)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139385168) has the molecular formula C24H25Cl2N5O6S and a molecular weight of 582.47 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(methanesulfonamido)-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-(methanesulfonamido)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 139385168
• Molecular Formula: C24H25Cl2N5O6S
• Molecular Weight: 582.47 g/mol
• Exact Mass: 581.09
• IUPAC Name: N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(methanesulfonamido)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NS(C)(=O)=O)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C24H25Cl2N5O6S/c1-5-20(32)29-16-11-37-10-15(16)28-19-7-13-12(9-27-19)6-14(30-24(13)31-38(4,33)34)21-22(25)17(35-2)8-18(36-3)23(21)26/h5-9,15-16H,1,10-11H2,2-4H3,(H,27,28)(H,29,32)(H,30,31)/t15-,16+/m1/s1
• InChIKey: IPGNMBXXERNUIT-CVEARBPZSA-N
• XLogP: 3.47
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.47
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(methanesulfonamido)-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-(methanesulfonamido)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139385168) is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(methanesulfonamido)-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-(methanesulfonamido)-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-(methanesulfonamido)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NS(C)(=O)=O)nc(-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-(methanesulfonamido)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is IPGNMBXXERNUIT-CVEARBPZSA-N. The full InChI is InChI=1S/C24H25Cl2N5O6S/c1-5-20(32)29-16-11-37-10-15(16)28-19-7-13-12(9-27-19)6-14(30-24(13)31-38(4,33)34)21-22(25)17(35-2)8-18(36-3)23(21)26/h5-9,15-16H,1,10-11H2,2-4H3,(H,27,28)(H,29,32)(H,30,31)/t15-,16+/m1/s1.

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

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(methanesulfonamido)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 582.47 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(methanesulfonamido)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139385168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).