(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol

C36H38ClN9O — CID 89383196

About (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol

(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol (PubChem CID 89383196) has the molecular formula C36H38ClN9O and a molecular weight of 648.22 g/mol. Its IUPAC name is (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol.

Molecular Properties

• Compound Name: (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol
• PubChem CID: 89383196
• Molecular Formula: C36H38ClN9O
• Molecular Weight: 648.22 g/mol
• Exact Mass: 647.29
• IUPAC Name: (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol
• SMILES: C=CN(C)/C(=C\N)C(O)(c1ccc(CNCc2ccc(N(C)C)cc2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
• InChI: InChI=1S/C36H38ClN9O/c1-5-45(4)33(21-38)36(47,27-13-9-24(10-14-27)22-39-23-25-11-16-30(17-12-25)44(2)3)28-15-18-32-31(20-28)34(26-7-6-8-29(37)19-26)40-35-41-42-43-46(32)35/h5-21,39,42-43,47H,1,22-23,38H2,2-4H3/b33-21-
• InChIKey: VKPTYEVQLXUXNN-HWIUFGAZSA-N
• XLogP: 4.76
• TPSA: 116.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.22
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?

The IUPAC name of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol (CID 89383196) is (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol.

What is the SMILES notation for (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?

The canonical SMILES for (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol is C=CN(C)/C(=C\N)C(O)(c1ccc(CNCc2ccc(N(C)C)cc2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12.

What is the InChIKey of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?

The InChIKey is VKPTYEVQLXUXNN-HWIUFGAZSA-N. The full InChI is InChI=1S/C36H38ClN9O/c1-5-45(4)33(21-38)36(47,27-13-9-24(10-14-27)22-39-23-25-11-16-30(17-12-25)44(2)3)28-15-18-32-31(20-28)34(26-7-6-8-29(37)19-26)40-35-41-42-43-46(32)35/h5-21,39,42-43,47H,1,22-23,38H2,2-4H3/b33-21-.

What are the key properties of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?

(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol has a molecular weight of 648.22 g/mol, XLogP of 4.76, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-1-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenyl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol is sourced from PubChem (CID 89383196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).