2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide

C22H21N5O3 — CID 662656

IUPAC2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIInChI=1S/C22H21N5O3/c1-2-9-24-22(28)18-19-21(26-15-6-4-3-5-14(15)25-19)27(20(18)23)11-13-7-8-16-17(10-13)30-12-29-16/h3-8,10H,2,9,11-12,23H2,1H3,(H,24,28)
InChIKeyZMTDABQGMFDLBU-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.08
Rot. Bonds5

About 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 662656) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID662656
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIInChI=1S/C22H21N5O3/c1-2-9-24-22(28)18-19-21(26-15-6-4-3-5-14(15)25-19)27(20(18)23)11-13-7-8-16-17(10-13)30-12-29-16/h3-8,10H,2,9,11-12,23H2,1H3,(H,24,28)
InChIKeyZMTDABQGMFDLBU-UHFFFAOYSA-N
XLogP3.08
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 662656) is 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide is CCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is ZMTDABQGMFDLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-2-9-24-22(28)18-19-21(26-15-6-4-3-5-14(15)25-19)27(20(18)23)11-13-7-8-16-17(10-13)30-12-29-16/h3-8,10H,2,9,11-12,23H2,1H3,(H,24,28).
What are the key properties of 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 662656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).