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

C30H35Cl2N5O5 — CID 159019466

About 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-morpholin-4-ylethylamino)-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-morpholin-4-ylethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 159019466) has the molecular formula C30H35Cl2N5O5 and a molecular weight of 616.55 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-morpholin-4-ylethylamino)-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-morpholin-4-ylethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 159019466
• Molecular Formula: C30H35Cl2N5O5
• Molecular Weight: 616.55 g/mol
• Exact Mass: 615.20
• IUPAC Name: 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-morpholin-4-ylethylamino)-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(NCCN3CCOCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C30H35Cl2N5O5/c1-4-20(38)11-19-16-42-17-23(19)35-26-13-21-18(15-34-26)12-22(27-28(31)24(39-2)14-25(40-3)29(27)32)36-30(21)33-5-6-37-7-9-41-10-8-37/h4,12-15,19,23H,1,5-11,16-17H2,2-3H3,(H,33,36)(H,34,35)/t19-,23+/m0/s1
• InChIKey: JTMVKWOKTLEHCK-WMZHIEFXSA-N
• XLogP: 4.94
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.55
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-morpholin-4-ylethylamino)-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-morpholin-4-ylethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 159019466) is 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-morpholin-4-ylethylamino)-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-morpholin-4-ylethylamino)-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-morpholin-4-ylethylamino)-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(NCCN3CCOCC3)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-morpholin-4-ylethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is JTMVKWOKTLEHCK-WMZHIEFXSA-N. The full InChI is InChI=1S/C30H35Cl2N5O5/c1-4-20(38)11-19-16-42-17-23(19)35-26-13-21-18(15-34-26)12-22(27-28(31)24(39-2)14-25(40-3)29(27)32)36-30(21)33-5-6-37-7-9-41-10-8-37/h4,12-15,19,23H,1,5-11,16-17H2,2-3H3,(H,33,36)(H,34,35)/t19-,23+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-morpholin-4-ylethylamino)-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-morpholin-4-ylethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 616.55 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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-morpholin-4-ylethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 159019466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).