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

C35H36ClN9O — CID 89383183

IUPAC(Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCNc2ccccc2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C35H36ClN9O/c1-3-44(2)32(22-37)35(46,26-14-12-24(13-15-26)23-38-18-19-39-29-10-5-4-6-11-29)27-16-17-31-30(21-27)33(25-8-7-9-28(36)20-25)40-34-41-42-43-45(31)34/h3-17,20-22,38-39,42-43,46H,1,18-19,23,37H2,2H3/b32-22-
InChIKeyNEKJQSSZKMBZIH-JDCMOKTRSA-N
MW634.19 g/mol
LogP4.60
Rot. Bonds12

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

(Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol (PubChem CID 89383183) has the molecular formula C35H36ClN9O and a molecular weight of 634.19 g/mol. Its IUPAC name is (Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol
PubChem CID89383183
Molecular FormulaC35H36ClN9O
Molecular Weight634.19 g/mol
Exact Mass633.27
IUPAC Name(Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCNc2ccccc2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C35H36ClN9O/c1-3-44(2)32(22-37)35(46,26-14-12-24(13-15-26)23-38-18-19-39-29-10-5-4-6-11-29)27-16-17-31-30(21-27)33(25-8-7-9-28(36)20-25)40-34-41-42-43-45(31)34/h3-17,20-22,38-39,42-43,46H,1,18-19,23,37H2,2H3/b32-22-
InChIKeyNEKJQSSZKMBZIH-JDCMOKTRSA-N
XLogP4.60
TPSA125.57 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.19
LogP ≤ 54.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?
The IUPAC name of (Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol (CID 89383183) is (Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol.
What is the SMILES notation for (Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?
The canonical SMILES for (Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol is C=CN(C)/C(=C\N)C(O)(c1ccc(CNCCNc2ccccc2)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12.
What is the InChIKey of (Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?
The InChIKey is NEKJQSSZKMBZIH-JDCMOKTRSA-N. The full InChI is InChI=1S/C35H36ClN9O/c1-3-44(2)32(22-37)35(46,26-14-12-24(13-15-26)23-38-18-19-39-29-10-5-4-6-11-29)27-16-17-31-30(21-27)33(25-8-7-9-28(36)20-25)40-34-41-42-43-45(31)34/h3-17,20-22,38-39,42-43,46H,1,18-19,23,37H2,2H3/b32-22-.
What are the key properties of (Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol?
(Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol has a molecular weight of 634.19 g/mol, XLogP of 4.60, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-[4-[(2-anilinoethylamino)methyl]phenyl]-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]prop-2-en-1-ol is sourced from PubChem (CID 89383183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).