oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate

C21H26N4O3 — CID 3727119

IUPACoxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21
InChIInChI=1S/C21H26N4O3/c1-2-3-6-11-25-19(22)17(21(26)28-13-14-8-7-12-27-14)18-20(25)24-16-10-5-4-9-15(16)23-18/h4-5,9-10,14H,2-3,6-8,11-13,22H2,1H3
InChIKeySBCQCGHJGQEQDQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.69
Rot. Bonds7

About oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate

oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3727119) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID3727119
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameoxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21
InChIInChI=1S/C21H26N4O3/c1-2-3-6-11-25-19(22)17(21(26)28-13-14-8-7-12-27-14)18-20(25)24-16-10-5-4-9-15(16)23-18/h4-5,9-10,14H,2-3,6-8,11-13,22H2,1H3
InChIKeySBCQCGHJGQEQDQ-UHFFFAOYSA-N
XLogP3.69
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3727119) is oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21.
What is the InChIKey of oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is SBCQCGHJGQEQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-3-6-11-25-19(22)17(21(26)28-13-14-8-7-12-27-14)18-20(25)24-16-10-5-4-9-15(16)23-18/h4-5,9-10,14H,2-3,6-8,11-13,22H2,1H3.
What are the key properties of oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3727119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).