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

C28H30Cl2N4O5 — CID 157315513

About 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 157315513) has the molecular formula C28H30Cl2N4O5 and a molecular weight of 573.48 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 157315513
• Molecular Formula: C28H30Cl2N4O5
• Molecular Weight: 573.48 g/mol
• Exact Mass: 572.16
• IUPAC Name: 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-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(NC3CCOC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C28H30Cl2N4O5/c1-4-18(35)7-16-12-39-14-21(16)33-24-9-19-15(11-31-24)8-20(34-28(19)32-17-5-6-38-13-17)25-26(29)22(36-2)10-23(37-3)27(25)30/h4,8-11,16-17,21H,1,5-7,12-14H2,2-3H3,(H,31,33)(H,32,34)/t16-,17?,21+/m0/s1
• InChIKey: IZILRXQXWHEIQH-DSSITSQDSA-N
• XLogP: 5.39
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
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-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 157315513) is 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-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(NC3CCOC3)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-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is IZILRXQXWHEIQH-DSSITSQDSA-N. The full InChI is InChI=1S/C28H30Cl2N4O5/c1-4-18(35)7-16-12-39-14-21(16)33-24-9-19-15(11-31-24)8-20(34-28(19)32-17-5-6-38-13-17)25-26(29)22(36-2)10-23(37-3)27(25)30/h4,8-11,16-17,21H,1,5-7,12-14H2,2-3H3,(H,31,33)(H,32,34)/t16-,17?,21+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxolan-3-ylamino)-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-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 573.48 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 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-(oxolan-3-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 157315513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).