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

C30H34Cl2N4O5 — CID 157347525

About 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-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-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 157347525) has the molecular formula C30H34Cl2N4O5 and a molecular weight of 601.53 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-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-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 157347525
• Molecular Formula: C30H34Cl2N4O5
• Molecular Weight: 601.53 g/mol
• Exact Mass: 600.19
• IUPAC Name: 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-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(N3CC(C)OC(C)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C30H34Cl2N4O5/c1-6-20(37)7-19-14-40-15-23(19)34-26-9-21-18(11-33-26)8-22(35-30(21)36-12-16(2)41-17(3)13-36)27-28(31)24(38-4)10-25(39-5)29(27)32/h6,8-11,16-17,19,23H,1,7,12-15H2,2-5H3,(H,33,34)/t16?,17?,19-,23+/m0/s1
• InChIKey: UZAXABWNGSKYLG-RVOGGRCYSA-N
• XLogP: 5.81
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	5.81
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-(2,6-dimethylmorpholin-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-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 157347525) is 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-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-(2,6-dimethylmorpholin-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-(2,6-dimethylmorpholin-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(N3CC(C)OC(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-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is UZAXABWNGSKYLG-RVOGGRCYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O5/c1-6-20(37)7-19-14-40-15-23(19)34-26-9-21-18(11-33-26)8-22(35-30(21)36-12-16(2)41-17(3)13-36)27-28(31)24(38-4)10-25(39-5)29(27)32/h6,8-11,16-17,19,23H,1,7,12-15H2,2-5H3,(H,33,34)/t16?,17?,19-,23+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-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-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 601.53 g/mol, XLogP of 5.81, 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-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 157347525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).