N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine

C32H43N7O3 — CID 123252418

About N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine

N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine (PubChem CID 123252418) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine
• PubChem CID: 123252418
• Molecular Formula: C32H43N7O3
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.34
• IUPAC Name: N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine
• SMILES: [H]/N=C/C(/C=N/C)c1cnc2ccc(N(CCCN3CCC(N4CCOC(C)C4)C3)c3cc(OC)cc(OC)c3)cc2n1
• InChI: InChI=1S/C32H43N7O3/c1-23-21-38(12-13-42-23)26-8-11-37(22-26)9-5-10-39(27-14-28(40-3)17-29(15-27)41-4)25-6-7-30-31(16-25)36-32(20-35-30)24(18-33)19-34-2/h6-7,14-20,23-24,26,33H,5,8-13,21-22H2,1-4H3/b33-18+,34-19+
• InChIKey: UOLZNXURXPHEOX-XNSDDFDOSA-N
• XLogP: 4.40
• TPSA: 99.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine?

The IUPAC name of N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine (CID 123252418) is N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine.

What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine?

The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine is [H]/N=C/C(/C=N/C)c1cnc2ccc(N(CCCN3CCC(N4CCOC(C)C4)C3)c3cc(OC)cc(OC)c3)cc2n1.

What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine?

The InChIKey is UOLZNXURXPHEOX-XNSDDFDOSA-N. The full InChI is InChI=1S/C32H43N7O3/c1-23-21-38(12-13-42-23)26-8-11-37(22-26)9-5-10-39(27-14-28(40-3)17-29(15-27)41-4)25-6-7-30-31(16-25)36-32(20-35-30)24(18-33)19-34-2/h6-7,14-20,23-24,26,33H,5,8-13,21-22H2,1-4H3/b33-18+,34-19+.

What are the key properties of N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine?

N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine has a molecular weight of 573.74 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine is sourced from PubChem (CID 123252418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).