1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea

C29H32N6O — CID 89013556

About 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea

1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea (PubChem CID 89013556) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea
• PubChem CID: 89013556
• Molecular Formula: C29H32N6O
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.26
• IUPAC Name: 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea
• SMILES: C/C=C\C=C(/C=C\C)CNc1nc2cc(C)c(C)cc2n2c(-c3ccc(NC(=O)NC)cc3)cnc12
• InChI: InChI=1S/C29H32N6O/c1-6-8-10-21(9-7-2)17-31-27-28-32-18-26(22-11-13-23(14-12-22)33-29(36)30-5)35(28)25-16-20(4)19(3)15-24(25)34-27/h6-16,18H,17H2,1-5H3,(H,31,34)(H2,30,33,36)/b8-6-,9-7-,21-10+
• InChIKey: QTTJMTBFBKWXBY-XPLFDIGQSA-N
• XLogP: 6.41
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea?

The IUPAC name of 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea (CID 89013556) is 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea.

What is the SMILES notation for 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea?

The canonical SMILES for 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea is C/C=C\C=C(/C=C\C)CNc1nc2cc(C)c(C)cc2n2c(-c3ccc(NC(=O)NC)cc3)cnc12.

What is the InChIKey of 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea?

The InChIKey is QTTJMTBFBKWXBY-XPLFDIGQSA-N. The full InChI is InChI=1S/C29H32N6O/c1-6-8-10-21(9-7-2)17-31-27-28-32-18-26(22-11-13-23(14-12-22)33-29(36)30-5)35(28)25-16-20(4)19(3)15-24(25)34-27/h6-16,18H,17H2,1-5H3,(H,31,34)(H2,30,33,36)/b8-6-,9-7-,21-10+.

What are the key properties of 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea?

1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea has a molecular weight of 480.62 g/mol, XLogP of 6.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7,8-dimethyl-4-[[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]amino]imidazo[1,2-a]quinoxalin-1-yl]phenyl]-3-methylurea is sourced from PubChem (CID 89013556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).