butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

C29H37F2N5O6 — CID 68597687

IUPACbutyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC(F)(F)CC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C29H37F2N5O6/c1-3-4-15-41-28(40)36-13-11-35(12-14-36)25(37)18-32-27(39)23-17-24(21-6-5-20(2)16-22(21)33-23)42-19-26(38)34-9-7-29(30,31)8-10-34/h5-6,16-17H,3-4,7-15,18-19H2,1-2H3,(H,32,39)
InChIKeyWBYKYRNKVZMLOS-UHFFFAOYSA-N
MW589.64 g/mol
LogP2.99
Rot. Bonds9

About butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 68597687) has the molecular formula C29H37F2N5O6 and a molecular weight of 589.64 g/mol. Its IUPAC name is butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
PubChem CID68597687
Molecular FormulaC29H37F2N5O6
Molecular Weight589.64 g/mol
Exact Mass589.27
IUPAC Namebutyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC(F)(F)CC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C29H37F2N5O6/c1-3-4-15-41-28(40)36-13-11-35(12-14-36)25(37)18-32-27(39)23-17-24(21-6-5-20(2)16-22(21)33-23)42-19-26(38)34-9-7-29(30,31)8-10-34/h5-6,16-17H,3-4,7-15,18-19H2,1-2H3,(H,32,39)
InChIKeyWBYKYRNKVZMLOS-UHFFFAOYSA-N
XLogP2.99
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 68597687) is butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC(F)(F)CC3)c3ccc(C)cc3n2)CC1.
What is the InChIKey of butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
The InChIKey is WBYKYRNKVZMLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O6/c1-3-4-15-41-28(40)36-13-11-35(12-14-36)25(37)18-32-27(39)23-17-24(21-6-5-20(2)16-22(21)33-23)42-19-26(38)34-9-7-29(30,31)8-10-34/h5-6,16-17H,3-4,7-15,18-19H2,1-2H3,(H,32,39).
What are the key properties of butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 589.64 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[[4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68597687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).