tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C29H42FN5O5 — CID 165137618

IUPACtert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCNC(=O)C(CCC=O)N1Cc2c(F)ccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2C1=O
InChIInChI=1S/C29H42FN5O5/c1-29(2,3)40-28(39)34-15-13-32(14-16-34)18-20-9-11-33(12-10-20)23-8-7-22(30)21-19-35(27(38)25(21)23)24(6-5-17-36)26(37)31-4/h7-8,17,20,24H,5-6,9-16,18-19H2,1-4H3,(H,31,37)
InChIKeyPQLPJNGWFTUXIP-UHFFFAOYSA-N
MW559.68 g/mol
LogP2.64
Rot. Bonds8

About tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 165137618) has the molecular formula C29H42FN5O5 and a molecular weight of 559.68 g/mol. Its IUPAC name is tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID165137618
Molecular FormulaC29H42FN5O5
Molecular Weight559.68 g/mol
Exact Mass559.32
IUPAC Nametert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCNC(=O)C(CCC=O)N1Cc2c(F)ccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2C1=O
InChIInChI=1S/C29H42FN5O5/c1-29(2,3)40-28(39)34-15-13-32(14-16-34)18-20-9-11-33(12-10-20)23-8-7-22(30)21-19-35(27(38)25(21)23)24(6-5-17-36)26(37)31-4/h7-8,17,20,24H,5-6,9-16,18-19H2,1-4H3,(H,31,37)
InChIKeyPQLPJNGWFTUXIP-UHFFFAOYSA-N
XLogP2.64
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.68
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171641289
2-[4-[4-[[4-(4-aminophenyl)sulfinylpiperazin-1-yl]methyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 169257609
2-[7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701563
2-[5-(aminomethyl)-4-fluoro-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 176717984
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate
CID 156860753
tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176580703
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389120
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
tert-butyl 4-[[1-(methoxymethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761030
tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate
CID 170278400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 165137618) is tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate is CNC(=O)C(CCC=O)N1Cc2c(F)ccc(N3CCC(CN4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2C1=O.
What is the InChIKey of tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is PQLPJNGWFTUXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN5O5/c1-29(2,3)40-28(39)34-15-13-32(14-16-34)18-20-9-11-33(12-10-20)23-8-7-22(30)21-19-35(27(38)25(21)23)24(6-5-17-36)26(37)31-4/h7-8,17,20,24H,5-6,9-16,18-19H2,1-4H3,(H,31,37).
What are the key properties of tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 559.68 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 165137618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).