2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C26H30N6O2 — CID 23994247

IUPAC2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(N)n(CCN3CCCCC3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C26H30N6O2/c1-34-19-11-9-18(10-12-19)17-28-26(33)22-23-25(30-21-8-4-3-7-20(21)29-23)32(24(22)27)16-15-31-13-5-2-6-14-31/h3-4,7-12H,2,5-6,13-17,27H2,1H3,(H,28,33)
InChIKeyNBEUBAATNNXQEB-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.59
Rot. Bonds7

About 2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 23994247) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID23994247
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(N)n(CCN3CCCCC3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C26H30N6O2/c1-34-19-11-9-18(10-12-19)17-28-26(33)22-23-25(30-21-8-4-3-7-20(21)29-23)32(24(22)27)16-15-31-13-5-2-6-14-31/h3-4,7-12H,2,5-6,13-17,27H2,1H3,(H,28,33)
InChIKeyNBEUBAATNNXQEB-UHFFFAOYSA-N
XLogP3.59
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 23994247) is 2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(CNC(=O)c2c(N)n(CCN3CCCCC3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is NBEUBAATNNXQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-34-19-11-9-18(10-12-19)17-28-26(33)22-23-25(30-21-8-4-3-7-20(21)29-23)32(24(22)27)16-15-31-13-5-2-6-14-31/h3-4,7-12H,2,5-6,13-17,27H2,1H3,(H,28,33).
What are the key properties of 2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-methoxyphenyl)methyl]-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 23994247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).