butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

C29H39FN6O6 — CID 68600075

IUPACbutyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CF)NC(=O)c2cc(OCC(=O)N3CCNCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C29H39FN6O6/c1-3-4-15-41-29(40)36-13-11-35(12-14-36)28(39)24(18-30)33-27(38)23-17-25(21-6-5-20(2)16-22(21)32-23)42-19-26(37)34-9-7-31-8-10-34/h5-6,16-17,24,31H,3-4,7-15,18-19H2,1-2H3,(H,33,38)/t24-/m0/s1
InChIKeyFNFYXIANJFWXIA-DEOSSOPVSA-N
MW586.67 g/mol
LogP1.50
Rot. Bonds10

About butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate

butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 68600075) has the molecular formula C29H39FN6O6 and a molecular weight of 586.67 g/mol. Its IUPAC name is butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
PubChem CID68600075
Molecular FormulaC29H39FN6O6
Molecular Weight586.67 g/mol
Exact Mass586.29
IUPAC Namebutyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CF)NC(=O)c2cc(OCC(=O)N3CCNCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C29H39FN6O6/c1-3-4-15-41-29(40)36-13-11-35(12-14-36)28(39)24(18-30)33-27(38)23-17-25(21-6-5-20(2)16-22(21)32-23)42-19-26(37)34-9-7-31-8-10-34/h5-6,16-17,24,31H,3-4,7-15,18-19H2,1-2H3,(H,33,38)/t24-/m0/s1
InChIKeyFNFYXIANJFWXIA-DEOSSOPVSA-N
XLogP1.50
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 68600075) is butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CF)NC(=O)c2cc(OCC(=O)N3CCNCC3)c3ccc(C)cc3n2)CC1.
What is the InChIKey of butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is FNFYXIANJFWXIA-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H39FN6O6/c1-3-4-15-41-29(40)36-13-11-35(12-14-36)28(39)24(18-30)33-27(38)23-17-25(21-6-5-20(2)16-22(21)32-23)42-19-26(37)34-9-7-31-8-10-34/h5-6,16-17,24,31H,3-4,7-15,18-19H2,1-2H3,(H,33,38)/t24-/m0/s1.
What are the key properties of butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 586.67 g/mol, XLogP of 1.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2R)-3-fluoro-2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68600075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).