methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate

C30H25N7O3 — CID 138643501

About methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate

methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 138643501) has the molecular formula C30H25N7O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate
• PubChem CID: 138643501
• Molecular Formula: C30H25N7O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.20
• IUPAC Name: methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate
• SMILES: C=N/C(=C\C=C/C)CNc1nc(-c2cncc(-c3noc(C(=O)OC)n3)c2)nc2cccc(-c3ccccc3)c12
• InChI: InChI=1S/C30H25N7O3/c1-4-5-12-22(31-2)18-33-28-25-23(19-10-7-6-8-11-19)13-9-14-24(25)34-26(35-28)20-15-21(17-32-16-20)27-36-29(40-37-27)30(38)39-3/h4-17H,2,18H2,1,3H3,(H,33,34,35)/b5-4-,22-12-
• InChIKey: ZPNRYEVGOBSQNV-ZDFASGQISA-N
• XLogP: 5.77
• TPSA: 128.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate?

The IUPAC name of methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate (CID 138643501) is methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate.

What is the SMILES notation for methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate?

The canonical SMILES for methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate is C=N/C(=C\C=C/C)CNc1nc(-c2cncc(-c3noc(C(=O)OC)n3)c2)nc2cccc(-c3ccccc3)c12.

What is the InChIKey of methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate?

The InChIKey is ZPNRYEVGOBSQNV-ZDFASGQISA-N. The full InChI is InChI=1S/C30H25N7O3/c1-4-5-12-22(31-2)18-33-28-25-23(19-10-7-6-8-11-19)13-9-14-24(25)34-26(35-28)20-15-21(17-32-16-20)27-36-29(40-37-27)30(38)39-3/h4-17H,2,18H2,1,3H3,(H,33,34,35)/b5-4-,22-12-.

What are the key properties of methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate?

methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 531.58 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[4-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]amino]-5-phenylquinazolin-2-yl]-3-pyridinyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 138643501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).