N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide

C30H28N10O — CID 142129172

About N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide

N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide (PubChem CID 142129172) has the molecular formula C30H28N10O and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide.

Molecular Properties

• Compound Name: N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide
• PubChem CID: 142129172
• Molecular Formula: C30H28N10O
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.24
• IUPAC Name: N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide
• SMILES: C=N/N=C\N(C)Cc1ccc(C(O)(c2ccc3c(c2)c(-c2cccc(C)c2)nc2nnnn23)c2cncn2C)cc1
• InChI: InChI=1S/C30H28N10O/c1-20-6-5-7-22(14-20)28-25-15-24(12-13-26(25)40-29(34-28)35-36-37-40)30(41,27-16-32-18-39(27)4)23-10-8-21(9-11-23)17-38(3)19-33-31-2/h5-16,18-19,41H,2,17H2,1,3-4H3/b33-19-
• InChIKey: MIQAULFZWLYQLI-APTWKGOFSA-N
• XLogP: 3.74
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide?

The IUPAC name of N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide (CID 142129172) is N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide.

What is the SMILES notation for N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide?

The canonical SMILES for N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide is C=N/N=C\N(C)Cc1ccc(C(O)(c2ccc3c(c2)c(-c2cccc(C)c2)nc2nnnn23)c2cncn2C)cc1.

What is the InChIKey of N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide?

The InChIKey is MIQAULFZWLYQLI-APTWKGOFSA-N. The full InChI is InChI=1S/C30H28N10O/c1-20-6-5-7-22(14-20)28-25-15-24(12-13-26(25)40-29(34-28)35-36-37-40)30(41,27-16-32-18-39(27)4)23-10-8-21(9-11-23)17-38(3)19-33-31-2/h5-16,18-19,41H,2,17H2,1,3-4H3/b33-19-.

What are the key properties of N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide?

N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide has a molecular weight of 544.62 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[hydroxy-(3-methylimidazol-4-yl)-[5-(3-methylphenyl)tetrazolo[1,5-a]quinazolin-7-yl]methyl]phenyl]methyl]-N-methyl-N'-(methylideneamino)methanimidamide is sourced from PubChem (CID 142129172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).