2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate

C35H45FN6O7 — CID 165147305

About 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate

2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate (PubChem CID 165147305) has the molecular formula C35H45FN6O7 and a molecular weight of 680.78 g/mol. Its IUPAC name is 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate.

Molecular Properties

• Compound Name: 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate
• PubChem CID: 165147305
• Molecular Formula: C35H45FN6O7
• Molecular Weight: 680.78 g/mol
• Exact Mass: 680.33
• IUPAC Name: 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate
• SMILES: C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1c1cc(F)ccc1CC(=O)OCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H45FN6O7/c1-23-22-42(30-19-31(43)40(6)28-10-9-27(20-37)39-33(28)30)24(2)21-41(23)29-18-26(36)8-7-25(29)17-32(44)48-16-15-47-14-13-46-12-11-38-34(45)49-35(3,4)5/h7-10,18-19,23-24H,11-17,21-22H2,1-6H3,(H,38,45)/t23-,24+/m1/s1
• InChIKey: QLXSZNHKIREDTR-RPWUZVMVSA-N
• XLogP: 3.69
• TPSA: 148.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.78
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate?

The IUPAC name of 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate (CID 165147305) is 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate.

What is the SMILES notation for 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate?

The canonical SMILES for 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate is C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1c1cc(F)ccc1CC(=O)OCCOCCOCCNC(=O)OC(C)(C)C.

What is the InChIKey of 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate?

The InChIKey is QLXSZNHKIREDTR-RPWUZVMVSA-N. The full InChI is InChI=1S/C35H45FN6O7/c1-23-22-42(30-19-31(43)40(6)28-10-9-27(20-37)39-33(28)30)24(2)21-41(23)29-18-26(36)8-7-25(29)17-32(44)48-16-15-47-14-13-46-12-11-38-34(45)49-35(3,4)5/h7-10,18-19,23-24H,11-17,21-22H2,1-6H3,(H,38,45)/t23-,24+/m1/s1.

What are the key properties of 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate?

2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate has a molecular weight of 680.78 g/mol, XLogP of 3.69, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate is sourced from PubChem (CID 165147305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).