2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate

C40H49F2N7O6 — CID 44553165

About 2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate

2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 44553165) has the molecular formula C40H49F2N7O6 and a molecular weight of 761.87 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 44553165
• Molecular Formula: C40H49F2N7O6
• Molecular Weight: 761.87 g/mol
• Exact Mass: 761.37
• IUPAC Name: 2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
• SMILES: Cc1ccc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)OCCN6CCOCC6)cn(C6CC6)c5c4F)C[C@@H]3C)c(=O)[nH]2)cc1C
• InChI: InChI=1S/C40H49F2N7O6/c1-25-6-7-28(20-26(25)2)43-33-22-34(50)48(40(53)44-33)11-5-4-10-46-12-13-47(23-27(46)3)37-32(41)21-30-36(35(37)42)49(29-8-9-29)24-31(38(30)51)39(52)55-19-16-45-14-17-54-18-15-45/h6-7,20-22,24,27,29,43H,4-5,8-19,23H2,1-3H3,(H,44,53)/t27-/m0/s1
• InChIKey: AUYUGWGVXAWATQ-MHZLTWQESA-N
• XLogP: 4.30
• TPSA: 134.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.87
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
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-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of 2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate (CID 44553165) is 2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for 2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for 2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate is Cc1ccc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)OCCN6CCOCC6)cn(C6CC6)c5c4F)C[C@@H]3C)c(=O)[nH]2)cc1C.

What is the InChIKey of 2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is AUYUGWGVXAWATQ-MHZLTWQESA-N. The full InChI is InChI=1S/C40H49F2N7O6/c1-25-6-7-28(20-26(25)2)43-33-22-34(50)48(40(53)44-33)11-5-4-10-46-12-13-47(23-27(46)3)37-32(41)21-30-36(35(37)42)49(29-8-9-29)24-31(38(30)51)39(52)55-19-16-45-14-17-54-18-15-45/h6-7,20-22,24,27,29,43H,4-5,8-19,23H2,1-3H3,(H,44,53)/t27-/m0/s1.

What are the key properties of 2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?

2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 761.87 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 1-cyclopropyl-7-[(3S)-4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 44553165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).