methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate

C21H21N3O3 — CID 67042109

IUPACmethyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3CO)nc2c1
InChIInChI=1S/C21H21N3O3/c1-27-21(26)15-9-10-17-18(12-15)23-20(24-11-5-8-16(24)13-25)19(22-17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,25H,5,8,11,13H2,1H3
InChIKeyKOLJFQBDGOMZKV-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.04
Rot. Bonds4

About methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate

methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate (PubChem CID 67042109) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate
PubChem CID67042109
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3CO)nc2c1
InChIInChI=1S/C21H21N3O3/c1-27-21(26)15-9-10-17-18(12-15)23-20(24-11-5-8-16(24)13-25)19(22-17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,25H,5,8,11,13H2,1H3
InChIKeyKOLJFQBDGOMZKV-UHFFFAOYSA-N
XLogP3.04
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate (CID 67042109) is methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3CO)nc2c1.
What is the InChIKey of methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate?
The InChIKey is KOLJFQBDGOMZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-21(26)15-9-10-17-18(12-15)23-20(24-11-5-8-16(24)13-25)19(22-17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,25H,5,8,11,13H2,1H3.
What are the key properties of methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate?
methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 67042109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).