methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate)

C61H82F3N9O9 — CID 162222200

IUPACmethane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate)
SMILESC.COC(=O)N1CCC(C)(N2CCC(N3C(=O)Cc4ccc(F)cc43)CC2)C1.COC(=O)N1CCC(C)(N2CCC(N3C(=O)Cc4ccc(F)cc43)CC2)C1.COC(=O)N1CCC(C)(N2CCC(N3C(=O)Cc4ccc(F)cc43)CC2)C1
InChIInChI=1S/3C20H26FN3O3.CH4/c3*1-20(7-10-22(13-20)19(26)27-2)23-8-5-16(6-9-23)24-17-12-15(21)4-3-14(17)11-18(24)25;/h3*3-4,12,16H,5-11,13H2,1-2H3;1H4
InChIKeyZUGSUGIFFZSJKK-UHFFFAOYSA-N
MW1142.37 g/mol
LogP7.87
Rot. Bonds6

About methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate)

methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate) (PubChem CID 162222200) has the molecular formula C61H82F3N9O9 and a molecular weight of 1142.37 g/mol. Its IUPAC name is methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate).

Molecular Properties

Compound Namemethane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate)
PubChem CID162222200
Molecular FormulaC61H82F3N9O9
Molecular Weight1142.37 g/mol
Exact Mass1141.62
IUPAC Namemethane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate)
SMILESC.COC(=O)N1CCC(C)(N2CCC(N3C(=O)Cc4ccc(F)cc43)CC2)C1.COC(=O)N1CCC(C)(N2CCC(N3C(=O)Cc4ccc(F)cc43)CC2)C1.COC(=O)N1CCC(C)(N2CCC(N3C(=O)Cc4ccc(F)cc43)CC2)C1
InChIInChI=1S/3C20H26FN3O3.CH4/c3*1-20(7-10-22(13-20)19(26)27-2)23-8-5-16(6-9-23)24-17-12-15(21)4-3-14(17)11-18(24)25;/h3*3-4,12,16H,5-11,13H2,1-2H3;1H4
InChIKeyZUGSUGIFFZSJKK-UHFFFAOYSA-N
XLogP7.87
TPSA159.27 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.37
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-[4-(5-fluoro-6-methyl-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid
CID 68632791
ethyl 3-[4-(4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
CID 143859656
ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
CID 162194377
3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid
CID 68632317
6'-fluoro-1'-[1-(3-methylpyrrolidin-3-yl)piperidin-4-yl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 70969326
methyl 4-(5-fluoro-1-formylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 89344844
ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
CID 143859638
ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
CID 143859631
methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate
CID 59433877
tert-butyl 4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylate
CID 67472855
ethane;methyl 3,3-dimethylpyrrolidine-1-carboxylate
CID 144942251
1-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-methyl-3,4-dihydroquinolin-2-one
CID 42599072

Frequently Asked Questions

What is the IUPAC name of methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate)?
The IUPAC name of methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate) (CID 162222200) is methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate).
What is the SMILES notation for methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate)?
The canonical SMILES for methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate) is C.COC(=O)N1CCC(C)(N2CCC(N3C(=O)Cc4ccc(F)cc43)CC2)C1.COC(=O)N1CCC(C)(N2CCC(N3C(=O)Cc4ccc(F)cc43)CC2)C1.COC(=O)N1CCC(C)(N2CCC(N3C(=O)Cc4ccc(F)cc43)CC2)C1.
What is the InChIKey of methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate)?
The InChIKey is ZUGSUGIFFZSJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H26FN3O3.CH4/c3*1-20(7-10-22(13-20)19(26)27-2)23-8-5-16(6-9-23)24-17-12-15(21)4-3-14(17)11-18(24)25;/h3*3-4,12,16H,5-11,13H2,1-2H3;1H4.
What are the key properties of methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate)?
methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate) has a molecular weight of 1142.37 g/mol, XLogP of 7.87, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;tris(methyl 3-[4-(6-fluoro-2-oxo-3H-indol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate) is sourced from PubChem (CID 162222200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).