7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine

C31H36N5O4+ — CID 142929571

About 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine

7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine (PubChem CID 142929571) has the molecular formula C31H36N5O4+ and a molecular weight of 542.66 g/mol. Its IUPAC name is 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine.

Molecular Properties

• Compound Name: 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine
• PubChem CID: 142929571
• Molecular Formula: C31H36N5O4+
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.28
• IUPAC Name: 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine
• SMILES: COc1cc2nc[nH+]c(Nc3ccc(/C(C)=N\OCc4ccccc4)cc3)c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C31H35N5O4/c1-23(35-40-21-24-7-4-3-5-8-24)25-9-11-26(12-10-25)34-31-27-19-30(29(37-2)20-28(27)32-22-33-31)39-16-6-13-36-14-17-38-18-15-36/h3-5,7-12,19-20,22H,6,13-18,21H2,1-2H3,(H,32,33,34)/p+1/b35-23-
• InChIKey: CRMYHNOFETXBCD-NHYZDEDTSA-O
• XLogP: 4.84
• TPSA: 91.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine?

The IUPAC name of 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine (CID 142929571) is 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine.

What is the SMILES notation for 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine?

The canonical SMILES for 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine is COc1cc2nc[nH+]c(Nc3ccc(/C(C)=N\OCc4ccccc4)cc3)c2cc1OCCCN1CCOCC1.

What is the InChIKey of 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine?

The InChIKey is CRMYHNOFETXBCD-NHYZDEDTSA-O. The full InChI is InChI=1S/C31H35N5O4/c1-23(35-40-21-24-7-4-3-5-8-24)25-9-11-26(12-10-25)34-31-27-19-30(29(37-2)20-28(27)32-22-33-31)39-16-6-13-36-14-17-38-18-15-36/h3-5,7-12,19-20,22H,6,13-18,21H2,1-2H3,(H,32,33,34)/p+1/b35-23-.

What are the key properties of 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine?

7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine has a molecular weight of 542.66 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine is sourced from PubChem (CID 142929571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).