tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate

C30H36FN3O4 — CID 177016110

IUPACtert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate
SMILESCc1nc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC34CCCCC4)c(F)c2cc1C1CCC(=O)NC1=O
InChIInChI=1S/C30H36FN3O4/c1-18-21(19-9-11-25(35)33-27(19)36)16-22-24(32-18)10-8-20(26(22)31)23-12-15-34(28(37)38-29(2,3)4)17-30(23)13-6-5-7-14-30/h8,10,12,16,19H,5-7,9,11,13-15,17H2,1-4H3,(H,33,35,36)
InChIKeyGRSBBVIMHPWZEK-UHFFFAOYSA-N
MW521.63 g/mol
LogP5.79
Rot. Bonds2

About tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate

tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate (PubChem CID 177016110) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate
PubChem CID177016110
Molecular FormulaC30H36FN3O4
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Nametert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate
SMILESCc1nc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC34CCCCC4)c(F)c2cc1C1CCC(=O)NC1=O
InChIInChI=1S/C30H36FN3O4/c1-18-21(19-9-11-25(35)33-27(19)36)16-22-24(32-18)10-8-20(26(22)31)23-12-15-34(28(37)38-29(2,3)4)17-30(23)13-6-5-7-14-30/h8,10,12,16,19H,5-7,9,11,13-15,17H2,1-4H3,(H,33,35,36)
InChIKeyGRSBBVIMHPWZEK-UHFFFAOYSA-N
XLogP5.79
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(6-bromo-5-fluoro-2-methylquinolin-3-yl)piperidine-2,6-dione;ethane
CID 177015948
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177017220
tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
CID 177016901
3-(5-fluoro-2-methylquinolin-3-yl)piperidine-2,6-dione
CID 164563329
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177017465
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 177016082
tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate
CID 171788885
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
3-[6-(5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-2-methylquinolin-3-yl]piperidine-2,6-dione
CID 177017584
tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 167190323
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,3-diethyl-2,6-dihydropyridine-1-carboxylate
CID 177018212
tert-butyl 4-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 166113298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate?
The IUPAC name of tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate (CID 177016110) is tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate is Cc1nc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC34CCCCC4)c(F)c2cc1C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate?
The InChIKey is GRSBBVIMHPWZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-18-21(19-9-11-25(35)33-27(19)36)16-22-24(32-18)10-8-20(26(22)31)23-12-15-34(28(37)38-29(2,3)4)17-30(23)13-6-5-7-14-30/h8,10,12,16,19H,5-7,9,11,13-15,17H2,1-4H3,(H,33,35,36).
What are the key properties of tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate?
tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate has a molecular weight of 521.63 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-2-methylquinolin-6-yl]-2-azaspiro[5.5]undec-4-ene-2-carboxylate is sourced from PubChem (CID 177016110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).