2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C32H43N5O2 — CID 3723011

About 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3723011) has the molecular formula C32H43N5O2 and a molecular weight of 529.73 g/mol. Its IUPAC name is 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 3723011
• Molecular Formula: C32H43N5O2
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.34
• IUPAC Name: 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: CCCCCCCCCCCCn1c(N)c(C(=O)NCCc2ccc(OC)cc2)c2nc3ccccc3nc21
• InChI: InChI=1S/C32H43N5O2/c1-3-4-5-6-7-8-9-10-11-14-23-37-30(33)28(29-31(37)36-27-16-13-12-15-26(27)35-29)32(38)34-22-21-24-17-19-25(39-2)20-18-24/h12-13,15-20H,3-11,14,21-23,33H2,1-2H3,(H,34,38)
• InChIKey: ILEFSXAGAUKTJB-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3723011) is 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is CCCCCCCCCCCCn1c(N)c(C(=O)NCCc2ccc(OC)cc2)c2nc3ccccc3nc21.

What is the InChIKey of 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is ILEFSXAGAUKTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O2/c1-3-4-5-6-7-8-9-10-11-14-23-37-30(33)28(29-31(37)36-27-16-13-12-15-26(27)35-29)32(38)34-22-21-24-17-19-25(39-2)20-18-24/h12-13,15-20H,3-11,14,21-23,33H2,1-2H3,(H,34,38).

What are the key properties of 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 529.73 g/mol, XLogP of 7.07, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-dodecyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3723011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).