methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate

C21H21N3O2 — CID 67041735

IUPACmethyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3C)nc2c1
InChIInChI=1S/C21H21N3O2/c1-14-7-6-12-24(14)20-19(15-8-4-3-5-9-15)22-17-11-10-16(21(25)26-2)13-18(17)23-20/h3-5,8-11,13-14H,6-7,12H2,1-2H3
InChIKeyKUPWTRVXVOOEFG-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.07
Rot. Bonds3

About methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate

methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate (PubChem CID 67041735) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
PubChem CID67041735
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Namemethyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3C)nc2c1
InChIInChI=1S/C21H21N3O2/c1-14-7-6-12-24(14)20-19(15-8-4-3-5-9-15)22-17-11-10-16(21(25)26-2)13-18(17)23-20/h3-5,8-11,13-14H,6-7,12H2,1-2H3
InChIKeyKUPWTRVXVOOEFG-UHFFFAOYSA-N
XLogP4.07
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate (CID 67041735) is methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3C)nc2c1.
What is the InChIKey of methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The InChIKey is KUPWTRVXVOOEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-7-6-12-24(14)20-19(15-8-4-3-5-9-15)22-17-11-10-16(21(25)26-2)13-18(17)23-20/h3-5,8-11,13-14H,6-7,12H2,1-2H3.
What are the key properties of methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate?
methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 67041735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).