2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid

C21H19N3O4 — CID 67042042

IUPAC2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O4/c1-12-3-2-8-24(12)20-19(13-5-7-17-18(10-13)28-11-27-17)22-15-6-4-14(21(25)26)9-16(15)23-20/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,25,26)/t12-/m0/s1
InChIKeySEQCVAKNODWCHG-LBPRGKRZSA-N
MW377.40 g/mol
LogP3.71
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid

2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 67042042) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID67042042
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O4/c1-12-3-2-8-24(12)20-19(13-5-7-17-18(10-13)28-11-27-17)22-15-6-4-14(21(25)26)9-16(15)23-20/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,25,26)/t12-/m0/s1
InChIKeySEQCVAKNODWCHG-LBPRGKRZSA-N
XLogP3.71
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid (CID 67042042) is 2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid is C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is SEQCVAKNODWCHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-12-3-2-8-24(12)20-19(13-5-7-17-18(10-13)28-11-27-17)22-15-6-4-14(21(25)26)9-16(15)23-20/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,25,26)/t12-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 67042042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).