BAGVMYQIIZVDCW-INIZCTEOSA-N

Name: BAGVMYQIIZVDCW-INIZCTEOSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₄H₂₁N₃O₂ — CID 50991210

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-[methyl-[(1S)-1-phenylethyl]amino]-2-phenylquinoxaline-6-carboxylic acid

SMILESC[C@@H](c1ccccc1)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1

InChIInChI=1S/C24H21N3O2/c1-16(17-9-5-3-6-10-17)27(2)23-22(18-11-7-4-8-12-18)25-20-14-13-19(24(28)29)15-21(20)26-23/h3-16H,1-2H3,(H,28,29)/t16-/m0/s1

InChIKeyBAGVMYQIIZVDCW-INIZCTEOSA-N

MW383.45 g/mol

LogP5.19

Rot. Bonds5

About BAGVMYQIIZVDCW-INIZCTEOSA-N

BAGVMYQIIZVDCW-INIZCTEOSA-N (PubChem CID 50991210) has the molecular formula C₂₄H₂₁N₃O₂ and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[methyl-[(1S)-1-phenylethyl]amino]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name	BAGVMYQIIZVDCW-INIZCTEOSA-N
PubChem CID	50991210
Molecular Formula	C₂₄H₂₁N₃O₂
Molecular Weight	383.45 g/mol
Exact Mass	383.16
IUPAC Name	3-[methyl-[(1S)-1-phenylethyl]amino]-2-phenylquinoxaline-6-carboxylic acid
SMILES	C[C@@H](c1ccccc1)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChI	InChI=1S/C24H21N3O2/c1-16(17-9-5-3-6-10-17)27(2)23-22(18-11-7-4-8-12-18)25-20-14-13-19(24(28)29)15-21(20)26-23/h3-16H,1-2H3,(H,28,29)/t16-/m0/s1
InChIKey	BAGVMYQIIZVDCW-INIZCTEOSA-N
XLogP	5.19
TPSA	66.32 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of BAGVMYQIIZVDCW-INIZCTEOSA-N?

The IUPAC name of BAGVMYQIIZVDCW-INIZCTEOSA-N (CID 50991210) is 3-[methyl-[(1S)-1-phenylethyl]amino]-2-phenylquinoxaline-6-carboxylic acid.

What is the SMILES notation for BAGVMYQIIZVDCW-INIZCTEOSA-N?

The canonical SMILES for BAGVMYQIIZVDCW-INIZCTEOSA-N is C[C@@H](c1ccccc1)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.

What is the InChIKey of BAGVMYQIIZVDCW-INIZCTEOSA-N?

The InChIKey is BAGVMYQIIZVDCW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-16(17-9-5-3-6-10-17)27(2)23-22(18-11-7-4-8-12-18)25-20-14-13-19(24(28)29)15-21(20)26-23/h3-16H,1-2H3,(H,28,29)/t16-/m0/s1.

What are the key properties of BAGVMYQIIZVDCW-INIZCTEOSA-N?

BAGVMYQIIZVDCW-INIZCTEOSA-N has a molecular weight of 383.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for BAGVMYQIIZVDCW-INIZCTEOSA-N is sourced from PubChem (CID 50991210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 50991210 — identifiers, structure, computed properties (public domain)

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