2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C26H28N6O4 — CID 663945

IUPAC2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCCN1CCOCC1
InChIInChI=1S/C26H28N6O4/c27-24-22(26(33)28-15-17-6-7-20-21(14-17)36-16-35-20)23-25(30-19-5-2-1-4-18(19)29-23)32(24)9-3-8-31-10-12-34-13-11-31/h1-2,4-7,14H,3,8-13,15-16,27H2,(H,28,33)
InChIKeyNRVYOMDZKFIHNC-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.55
Rot. Bonds7

About 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 663945) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID663945
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCCN1CCOCC1
InChIInChI=1S/C26H28N6O4/c27-24-22(26(33)28-15-17-6-7-20-21(14-17)36-16-35-20)23-25(30-19-5-2-1-4-18(19)29-23)32(24)9-3-8-31-10-12-34-13-11-31/h1-2,4-7,14H,3,8-13,15-16,27H2,(H,28,33)
InChIKeyNRVYOMDZKFIHNC-UHFFFAOYSA-N
XLogP2.55
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 663945) is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCCN1CCOCC1.
What is the InChIKey of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is NRVYOMDZKFIHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c27-24-22(26(33)28-15-17-6-7-20-21(14-17)36-16-35-20)23-25(30-19-5-2-1-4-18(19)29-23)32(24)9-3-8-31-10-12-34-13-11-31/h1-2,4-7,14H,3,8-13,15-16,27H2,(H,28,33).
What are the key properties of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 663945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).