2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C22H27N5O2 — CID 661537

IUPAC2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOCCNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12
InChIInChI=1S/C22H27N5O2/c1-29-14-12-24-22(28)18-19-21(26-17-10-6-5-9-16(17)25-19)27(20(18)23)13-11-15-7-3-2-4-8-15/h5-7,9-10H,2-4,8,11-14,23H2,1H3,(H,24,28)
InChIKeyWRSQIRIVDUCJEN-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.43
Rot. Bonds7

About 2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 661537) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID661537
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOCCNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12
InChIInChI=1S/C22H27N5O2/c1-29-14-12-24-22(28)18-19-21(26-17-10-6-5-9-16(17)25-19)27(20(18)23)13-11-15-7-3-2-4-8-15/h5-7,9-10H,2-4,8,11-14,23H2,1H3,(H,24,28)
InChIKeyWRSQIRIVDUCJEN-UHFFFAOYSA-N
XLogP3.43
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 661537) is 2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is COCCNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is WRSQIRIVDUCJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-29-14-12-24-22(28)18-19-21(26-17-10-6-5-9-16(17)25-19)27(20(18)23)13-11-15-7-3-2-4-8-15/h5-7,9-10H,2-4,8,11-14,23H2,1H3,(H,24,28).
What are the key properties of 2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 661537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).