1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one

C29H32Cl2N4O5 — CID 158110487

About 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one

1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 158110487) has the molecular formula C29H32Cl2N4O5 and a molecular weight of 587.50 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 158110487
• Molecular Formula: C29H32Cl2N4O5
• Molecular Weight: 587.50 g/mol
• Exact Mass: 586.17
• IUPAC Name: 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N3CCOC(C)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C29H32Cl2N4O5/c1-5-19(36)8-18-14-39-15-22(18)33-25-10-20-17(12-32-25)9-21(34-29(20)35-6-7-40-16(2)13-35)26-27(30)23(37-3)11-24(38-4)28(26)31/h5,9-12,16,18,22H,1,6-8,13-15H2,2-4H3,(H,32,33)/t16?,18-,22+/m0/s1
• InChIKey: ZYXGQFKFSBHMDI-DECKRMNZSA-N
• XLogP: 5.42
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
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 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 158110487) is 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(N3CCOC(C)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is ZYXGQFKFSBHMDI-DECKRMNZSA-N. The full InChI is InChI=1S/C29H32Cl2N4O5/c1-5-19(36)8-18-14-39-15-22(18)33-25-10-20-17(12-32-25)9-21(34-29(20)35-6-7-40-16(2)13-35)26-27(30)23(37-3)11-24(38-4)28(26)31/h5,9-12,16,18,22H,1,6-8,13-15H2,2-4H3,(H,32,33)/t16?,18-,22+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 587.50 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 158110487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).