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

C27H30Cl2N4O4 — CID 149454744

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

1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one (PubChem CID 149454744) has the molecular formula C27H30Cl2N4O4 and a molecular weight of 545.47 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one
• PubChem CID: 149454744
• Molecular Formula: C27H30Cl2N4O4
• Molecular Weight: 545.47 g/mol
• Exact Mass: 544.16
• IUPAC Name: 1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1CCOC[C@H]1Nc1cc2c(NCC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C27H30Cl2N4O4/c1-5-17(34)9-15-7-8-37-14-20(15)32-23-11-18-16(13-31-23)10-19(33-27(18)30-6-2)24-25(28)21(35-3)12-22(36-4)26(24)29/h5,10-13,15,20H,1,6-9,14H2,2-4H3,(H,30,33)(H,31,32)/t15-,20-/m1/s1
• InChIKey: YYICFJZDQSUOPY-FOIQADDNSA-N
• XLogP: 6.01
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	6.01
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 1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one?

The IUPAC name of 1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one (CID 149454744) is 1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one.

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

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

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

The InChIKey is YYICFJZDQSUOPY-FOIQADDNSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4/c1-5-17(34)9-15-7-8-37-14-20(15)32-23-11-18-16(13-31-23)10-19(33-27(18)30-6-2)24-25(28)21(35-3)12-22(36-4)26(24)29/h5,10-13,15,20H,1,6-9,14H2,2-4H3,(H,30,33)(H,31,32)/t15-,20-/m1/s1.

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

1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one has a molecular weight of 545.47 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(ethylamino)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]but-3-en-2-one is sourced from PubChem (CID 149454744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).