methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate

C28H42N4O3 — CID 163639285

IUPACmethyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C2C(=O)N(C3CCN(C4CCCCCCC4)CC3)c3ccccc3N2C)C1
InChIInChI=1S/C28H42N4O3/c1-29-24-12-8-9-13-25(24)32(27(33)26(29)31-17-14-21(20-31)28(34)35-2)23-15-18-30(19-16-23)22-10-6-4-3-5-7-11-22/h8-9,12-13,21-23,26H,3-7,10-11,14-20H2,1-2H3
InChIKeyICUOTMCMZSJOJC-UHFFFAOYSA-N
MW482.67 g/mol
LogP3.87
Rot. Bonds4

About methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate

methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 163639285) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate
PubChem CID163639285
Molecular FormulaC28H42N4O3
Molecular Weight482.67 g/mol
Exact Mass482.33
IUPAC Namemethyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C2C(=O)N(C3CCN(C4CCCCCCC4)CC3)c3ccccc3N2C)C1
InChIInChI=1S/C28H42N4O3/c1-29-24-12-8-9-13-25(24)32(27(33)26(29)31-17-14-21(20-31)28(34)35-2)23-15-18-30(19-16-23)22-10-6-4-3-5-7-11-22/h8-9,12-13,21-23,26H,3-7,10-11,14-20H2,1-2H3
InChIKeyICUOTMCMZSJOJC-UHFFFAOYSA-N
XLogP3.87
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate (CID 163639285) is methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C2C(=O)N(C3CCN(C4CCCCCCC4)CC3)c3ccccc3N2C)C1.
What is the InChIKey of methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is ICUOTMCMZSJOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-29-24-12-8-9-13-25(24)32(27(33)26(29)31-17-14-21(20-31)28(34)35-2)23-15-18-30(19-16-23)22-10-6-4-3-5-7-11-22/h8-9,12-13,21-23,26H,3-7,10-11,14-20H2,1-2H3.
What are the key properties of methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate?
methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 482.67 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(1-cyclooctylpiperidin-4-yl)-1-methyl-3-oxo-2H-quinoxalin-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 163639285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).